Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test

Acta Crystallographica Section B: Structural Science

Volumn 65, Issue 2, 2009, Pages 107-125

  Day, Graeme M ^a   Cooper, Timothy G ^a   Cruz Cabeza, Aurora J ^a   Hejczyk, Katarzyna E ^a   Ammon, Herman L ^b   Boerrigter, Stephan X M ^c   Tan, Jeffrey S ^c   Della Valle, Raffaele G ^d   Venuti, Elisabetta ^d   Jose, Jovan ^e   Gadre, Shridhar R ^e   Desiraju, Gautam R ^f   Thakur, Tejender S ^f   Van Eijck, Bouke P ^g   Facelli, Julio C ^h   Bazterra, Victor E ⁱ   Ferraro, Marta B ^j   Hofmann, Detlef W M ^k   Neumann, Marcus A ^l   Leusen, Frank J J ^m   Kendrick, John ^m   Price, Sarah L ⁿ   Misquitta, Alston J ^a,n   Karamertzanis, Panagiotis G ⁿ   Welch, Gareth W A ⁿ   Scheraga, Harold A ^o   Arnautova, Yelena A ^o   Schmidt, Martin U ^p   Van De Streek, Jacco ^p   Wolf, Alexandra K ^p   Schweizer, Bernd ^q   more..

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b Bldg 142   (United States)

^c PURDUE UNIVERSITY   (United States)

^d UNIVERSITY OF BOLOGNA   (Italy)

^e UNIVERSITY OF PUNE   (India)

^f UNIVERSITY OF HYDERABAD   (India)

^g UTRECHT UNIVERSITY   (Netherlands)

^h UNIVERSITY OF UTAH SCHOOL OF MEDICINE   (United States)

ⁱ UNIVERSITY OF UTAH   (United States)

^j UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^k Avant garde Materials Simulation Deutschland GmbH ^*  (Italy)

^l Avant garde Materials Simulation   (Germany)

^m UNIVERSITY OF BRADFORD   (United Kingdom)

ⁿ UNIVERSITY COLLEGE LONDON   (United Kingdom)

^o Department of Obstetrics Gynecology   (United States)

^p GOETHE UNIVERSITY   (Germany)

^q ETH ZURICH   (Switzerland)

more..

Author keywords

Blind test; Polymorph; Prediction

Indexed keywords

FORECASTING; MOLECULES; POLYMORPHISM; TESTING;

BLIND TEST; CO CRYSTALS; COMPUTATIONAL EXPENSE; CRYSTAL STRUCTURE PREDICTIONS; INTERNATIONAL COLLABORATIVE PROJECTS; MODELLING METHODS; MOLECULAR DIAGRAMS; ORGANIC MOLECULES; POLYMORPH; PREDICTION; RESEARCH GROUPS; SMALL ORGANIC MOLECULES; TARGET SYSTEMS;

CRYSTAL STRUCTURE;

1,3 DIBROMO 2 CHLORO 5 FLUOROBENZENE; 1,3-DIBROMO-2-CHLORO-5-FLUOROBENZENE; ACROLEIN; BENZOTHIAZOLE DERIVATIVE; FLUOROBENZENE; N (DIMETHYLTHIOCARBAMOYL)BENZO THIAZOLE 2 THIONE; N-(DIMETHYLTHIOCARBAMOYL)BENZO-THIAZOLE-2-THIONE; THIOKETONE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

ACROLEIN; BENZOTHIAZOLES; COMPUTER SIMULATION; CRYSTALLIZATION; CRYSTALLOGRAPHY, X-RAY; FLUOROBENZENES; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; THIONES;

EID: 62949090566     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768109004066     Document Type: Article

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