IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds
Crystals, 2021 Both Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and biochemical compounds in the solid state.
Alexander S. Novikov
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Targeted classification of metal-organic frameworks in the Cambridge structural database (CSD). [PDF]
Chem Sci, 2020 Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far.
Moghadam PZ +7 more
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Characteristic Conformation of Mosher’s Amide Elucidated Using the Cambridge Structural Database [PDF]
Molecules, 2015 Conformations of the crystalline 3,3,3-trifluoro-2-methoxy-2-phenylpropanamide derivatives (MTPA amides) deposited in the Cambridge Structural Database (CSD) were examined statistically as Racid-enantiomers. The majority of dihedral angles (48/58, ca. 83%
Akio Ichikawa, Hiroshi Ono, Yuji Mikata
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The Cambridge Structural Database in Retrospect and Prospect
Angewandte Chemie International Edition, 2014 AbstractThe Cambridge Crystallographic Data Centre (CCDC) was established in 1965 to record numerical, chemical and bibliographic data relating to published organic and metal–organic crystal structures. The Cambridge Structural Database (CSD) now stores data for nearly 700 000 structures and is a comprehensive and fully retrospective historical archive
Colin R, Groom, Frank H, Allen
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A survey of crystallographic quality metrics from CIFs in the Cambridge Structural Database [PDF]
IUCrJThe Cambridge Structural Database (CSD) is a comprehensive repository of over 1.3 million unique crystallographic datasets, compiled from data deposited at the Cambridge Crystallographic Data Centre (CCDC).
Clare A. Tovee +4 more
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Knowledge-Based Conformer Generation Using the Cambridge Structural Database [PDF]
Journal of Chemical Information and Modeling, 2018 Fast generation of plausible molecular conformations is central to molecular modeling. This paper presents an approach to conformer generation that makes extensive use of the information available in the Cambridge Structural Database. By using geometric distributions derived from the Cambridge Structural Database, it is possible to create biologically ...
Jason C. Cole +4 more
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Applications of the Cambridge Structural Database in chemical education. [PDF]
J Appl Crystallogr, 2010 The Cambridge Structural Database (CSD) is a vast and ever growing compendium of accurate three-dimensional structures that has massive chemical diversity across organic and metal-organic compounds. For these reasons, the CSD is finding significant uses in chemical education, and these applications are reviewed.
Battle GM, Ferrence GM, Allen FH.
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Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database. [PDF]
J Chem Inf Model, 2010 Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based conformer generator. The algorithm consists of three phases: assembly of an initial 3D structure from a library of fragments; exhaustive enumeration of all rotatable ...
Hawkins PC +4 more
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Cocrystals in the Cambridge Structural Database: a network approach [PDF]
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2019 To obtain a better understanding of which coformers to combine for the successful formation of a cocrystal, techniques from data mining and network science are used to analyze the data contained in the Cambridge Structural Database (CSD). A network of coformers is constructed based on cocrystal entries present in the CSD and its properties are analyzed.
Jan-Joris Devogelaer +3 more
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40-Godišnjica institucije Cambridge Crystallographic Data Centre posvećene pohranjivanju podataka o molekularnim i kristalnim strukturama - [PDF]
Kemija u Industriji, 2006 The article is dedicated to 40th anniversary of The Cambridge Crystallographic Data Centre (CCDC), the world-known centre (http://www.ccdc.cam.ac.uk) responsible for deposition and control of crystallographic data, including atomic coordinates that ...
Molčanov, K., Kojić-Prodić , B.
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