Information card for entry 1548158

Structure parameters

• Common name: Dalcetrapib
• Chemical name: S-[2-({[1-(2-ethylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2-methylpropanethioate
• Formula: C23 H35 N O2 S
• Calculated formula: C23 H35 N O2 S
• SMILES: S(C(=O)C(C)C)c1ccccc1NC(=O)C1(CCCCC1)CC(CC)CC
• Title of publication: Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening
• Authors of publication: M. A. Neumann; J. van de Streek; F. P. A. Fabbiani; P. Hidber; O. Grassmann
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 7793
• a: 21.7729 ± 0.0008 Å
• b: 10.4524 ± 0.0009 Å
• c: 9.7642 ± 0.0003 Å
• α: 90°
• β: 88.212 ± 0.003°
• γ: 90°
• Cell volume: 2221 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No