Themed collection The Cambridge Structural Database - A wealth of knowledge gained from a million structures

34 items
Editorial

Introduction to the Cambridge Structural Database – a wealth of knowledge gained from a million structures

Suzanna Ward and Ghazala Sadiq introduce the CrystEngComm themed issue on the Cambridge Structural Database – a wealth of knowledge gained from a million structures.

Graphical abstract: Introduction to the Cambridge Structural Database – a wealth of knowledge gained from a million structures
Open Access Highlight

Enabling efficient exploration of metal–organic frameworks in the Cambridge Structural Database

A tutorial review for mining the ever growing number of metal–organic frameworks data in the Cambridge Structural Database, for MOF scientists of all backgrounds.

Graphical abstract: Enabling efficient exploration of metal–organic frameworks in the Cambridge Structural Database
From the themed collection: 2020 Highlight article collection
Highlight

Identifying intermolecular atom⋯atom interactions that are not just bonding but also competitive

This highlight criticises the QTAIM method and discusses algorithms for identifying intermolecular interactions that are both bonding and competitive.

Graphical abstract: Identifying intermolecular atom⋯atom interactions that are not just bonding but also competitive
From the themed collection: Database Analysis
Paper

Structural analysis of metastable pharmaceutical loratadine form II, by 3D electron diffraction and DFT+D energy minimisation

Coupling 3D electron diffraction and density functional theory provided the metastable pharmaceutical crystal structure within nanometre range, under ambient conditions.

Graphical abstract: Structural analysis of metastable pharmaceutical loratadine form II, by 3D electron diffraction and DFT+D energy minimisation
Open Access Paper

From structure to crystallisation and pharmaceutical manufacturing: the CSD in CMAC workflows

Two workflows are presented that are relevant to the design and construction of end-to-end pharmaceutical manufacturing processes.

Graphical abstract: From structure to crystallisation and pharmaceutical manufacturing: the CSD in CMAC workflows
Open Access Paper

Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral nevirapine as a case study

A methodology is proposed to assess the propensity to obtain multicomponent forms of an API based on the combination of modified statistical analytical tools to order the possible co-formers in a ranking index.

Graphical abstract: Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral nevirapine as a case study
Open Access Paper

Can solvated intermediates inform us about nucleation pathways? The case of β-pABA

Using crystallography to search for nucleation pathways: α and β polymorphs of p-aminobenzoic acid.

Graphical abstract: Can solvated intermediates inform us about nucleation pathways? The case of β-pABA
Paper

Same or different – that is the question: identification of crystal forms from crystal structure data

An analysis of the CSD with structural comparison tools shows that differentiating between polymorphism and redeterminations is not always straight forward and requires of complementary tools at the hands of an expert practitioner.

Graphical abstract: Same or different – that is the question: identification of crystal forms from crystal structure data
Paper

Fast energy minimization of the CCDC drug-subset structures by molecule-in-cluster computations allows independent structure validation and model completion

Optimizing structures with computations on clusters of molecules permits generation of structure-specific restraints for refinement and structure validation.

Graphical abstract: Fast energy minimization of the CCDC drug-subset structures by molecule-in-cluster computations allows independent structure validation and model completion
From the themed collection: Database Analysis
Paper

Disappearing disorder

Disorder in crystal structures can disappear, depending on the circumstances, as shown by multi-temperature measurements, aspherical-atom refinement and computational analyses.

Graphical abstract: Disappearing disorder
Paper

Ring stacking and laddering in ammonium carboxylate salts: extension to secondary ammonium salts

A combined CSD and experimental study shows that the ring stacking and laddering principle, an ionic model, gives insight into the crystal structures of secondary ammonium carboxylate salts.

Graphical abstract: Ring stacking and laddering in ammonium carboxylate salts: extension to secondary ammonium salts
Paper

Selective enclathration of xylenols: synergistic effects of mixed hosts

The six xylenol (XYL) isomers can be separated by selective enclathration with the host 4,4-isopropylidene bisphenol, H1. This selectivity is enhanced by the use of a second, complementary host in combination with H1.

Graphical abstract: Selective enclathration of xylenols: synergistic effects of mixed hosts
Paper

Kryptoracemic compound hunting and frequency in the Cambridge Structural Database

Determination of kryptoracemic compound frequency in the Cambridge Structural Database using CCDC Python API script.

Graphical abstract: Kryptoracemic compound hunting and frequency in the Cambridge Structural Database
From the themed collection: Database Analysis
Open Access Paper

Methods for easy recognition of isostructurality – lab jack-like crystal structures of halogenated 2-phenylbenzimidazoles

Easy recognition and numerical description of isostructurality; how different the similar structures can be; supramolecular aspects of isostructurality.

Graphical abstract: Methods for easy recognition of isostructurality – lab jack-like crystal structures of halogenated 2-phenylbenzimidazoles
From the themed collection: Database Analysis
Paper

Pseudosymmetric layers in high-Z′ and P1 structures of organic molecules

Layers having obvious approximate symmetry higher than that of the overall 3-D crystal are present in 20–25% of the Z′ > 4 and P1 organic structures archived in the Cambridge Structural Database. In some structures different types of layers alternate.

Graphical abstract: Pseudosymmetric layers in high-Z′ and P1 structures of organic molecules
From the themed collection: Database Analysis
Open Access Paper

Chirality and stereoisomerism of organic multicomponent crystals in the CSD

Multicomponent crystals in the CSD are classified into 49 subclasses based on chirality and residue type.

Graphical abstract: Chirality and stereoisomerism of organic multicomponent crystals in the CSD
From the themed collection: Database Analysis
Paper

Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter

A novel, universal Lennard-Jones–Coulomb (LJC) atom–atom force field parametrization reproduces the experimental sublimation enthalpies of 377 molecular crystals drawn from the CSD.

Graphical abstract: Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter
Paper

Structural similarity in chiral-achiral multi-component crystals

Understanding the structural similarities between co-crystals formed with racemic mixture and enantiopure chiral components with an achiral co-former.

Graphical abstract: Structural similarity in chiral-achiral multi-component crystals
Paper

Peculiarities of Br⋯Br bonding in crystal structures of polybromides and bromine solvates

Analysis of supramolecular associates formed by Br⋯Br interactions in crystals of 204 polybromide and bromine-containing compounds has been carried out.

Graphical abstract: Peculiarities of Br⋯Br bonding in crystal structures of polybromides and bromine solvates
From the themed collection: Database Analysis
Paper

The CSD and knowledge databases: from answers to questions

We develop tools for extracting new information on crystal structures from crystallographic databases and show how to use these tools in the design of coordination compounds.

Graphical abstract: The CSD and knowledge databases: from answers to questions
Paper

The remarkable propensity for the formation of C–H⋯π(chelate ring) interactions in the crystals of the first-row transition metal dithiocarbamates and the supramolecular architectures they sustain

C–H⋯π(chelate ring) interactions play an important role in assembling first-row transition metal dithiocarbamates in their crystals.

Graphical abstract: The remarkable propensity for the formation of C–H⋯π(chelate ring) interactions in the crystals of the first-row transition metal dithiocarbamates and the supramolecular architectures they sustain
Paper

Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations

This manuscript combines a search in the Cambridge Structural Database and DFT calculations to analyse the existence and importance of charge assisted pnictogen and halogen bonds in halophosphonium salts.

Graphical abstract: Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations
Paper

Systematic coformer contribution to cocrystal stabilization: energy and packing trends

CSD data mining and energy calculations show that coformer self-interactions might significantly contribute to the packing energy stabilization of cocrystals.

Graphical abstract: Systematic coformer contribution to cocrystal stabilization: energy and packing trends
Paper

A peculiar dehydration and solid–solid phase transition of the active pharmaceutical ingredient AZD9898 based on in situ single crystal-to-single crystal transformations

Isostructural dehydration from form A hydrate to form B, and solid–solid phase transition from form B to C of AZD9898 were revealed by in situ single crystal-to-single crystal transformations.

Graphical abstract: A peculiar dehydration and solid–solid phase transition of the active pharmaceutical ingredient AZD9898 based on in situ single crystal-to-single crystal transformations
Paper

Data mining the Cambridge Structural Database for hydrate–anhydrate pairs with SMILES strings

A search method based on SMILES string matching was developed to identify hydrate–anhydrate structure pairs in the Cambridge Structure Database.

Graphical abstract: Data mining the Cambridge Structural Database for hydrate–anhydrate pairs with SMILES strings
Paper

Structural origin of physicochemical properties differences upon dehydration and polymorphic transformation of ciprofloxacin hydrochloride revealed by structure determination from powder X-ray diffraction data

Crystallochemical study of three phases of ciprofloxacin hydrochloride reveals the mechanisms of dehydration, polymorphic transformation, and differences in physicochemical properties.

Graphical abstract: Structural origin of physicochemical properties differences upon dehydration and polymorphic transformation of ciprofloxacin hydrochloride revealed by structure determination from powder X-ray diffraction data
Paper

Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams

The value of a hydrogen bond network prediction model was improved using a tool to increase prediction trust. Its accuracy could be improved up to 73% or 89% with the compromise that only 34% and 8% of the test examples could be predicted.

Graphical abstract: Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams
Paper

What is the preferred geometry of sulfur–disulfide interactions?

Combined crystallographic and quantum chemical studies showed that in most cases, in crystal structures, interactions between sulphur atoms and disulphide bonds are bifurcated.

Graphical abstract: What is the preferred geometry of sulfur–disulfide interactions?
Paper

Toward crystalline porosity estimators for porous molecules

Our data-mining of crystalline molecular materials reveals the correlations between the molecular and crystalline porosity.

Graphical abstract: Toward crystalline porosity estimators for porous molecules
Paper

The impact of the Cambridge Structural Database and the small molecule crystal structures it contains: a bibliographic and literature study

A bibliographic and literature-based analysis of the impact of the Cambridge Structural Database (CSD) and the papers associated with crystal structures in the CSD has been undertaken.

Graphical abstract: The impact of the Cambridge Structural Database and the small molecule crystal structures it contains: a bibliographic and literature study
From the themed collection: Database Analysis
Paper

Chirality-dependent supramolecular synthons based on the 1,3-oxazolidin-2-one framework: chiral drugs mephenoxalone, metaxalone and 114 other examples

Analysis of the 119 crystal structures of 1,3-oxazolidin-2-one derivatives, including the chiral muscle relaxants mephenoxalone and metaxalone, showed that cyclic motifs dominate in racemic, and linear in single-enantiomeric, samples.

Graphical abstract: Chirality-dependent supramolecular synthons based on the 1,3-oxazolidin-2-one framework: chiral drugs mephenoxalone, metaxalone and 114 other examples
Paper

Is it usual to be unusual? An investigation into molecular conformations in organic crystals

Molecular conformations can influence the structure and properties of crystalline solids.

Graphical abstract: Is it usual to be unusual? An investigation into molecular conformations in organic crystals
From the themed collection: Database Analysis
Paper

The transition from 4f to 5d elements from the structural point of view

How structural properties reflect the transition from lanthanides to transition metals.

Graphical abstract: The transition from 4f to 5d elements from the structural point of view
From the themed collection: Database Analysis
Paper

Supramolecular organisation of sulphate salt hydrates exemplified with brucine sulphate

The frequency of hydrate formation among organic sulphate salts is unravelled. Interconversion of the hydrates of brucine sulphate occurs with small changes in the relative humidity.

Graphical abstract: Supramolecular organisation of sulphate salt hydrates exemplified with brucine sulphate
34 items

About this collection

This themed issue of CrystEngComm combines 33 articles which highlight some of the many applications of the CSD in celebration of the one millionth crystal structure, a significant community achievement in 2019. Throughout this issue, the research carried out by the authors demonstrates the breadth of information and the variety of applications arising from the data in the CSD. Over the last half a century the complexity and size of structures have expanded, and the techniques and instrumentation used to determine new structures have evolved considerably. The articles herein show how far the field has evolved.

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