Information card for entry 1556888

Structure parameters

• Formula: C18 H14 F4 N2 O4 S
• Calculated formula: C18 H14 F4 N2 O4 S
• Title of publication: Charge density view on bicalutamide molecular interactions in the monoclinic polymorph and androgen receptor binding pocket
• Authors of publication: Korlyukov, Alexander A.; Malinska, Maura; Vologzhanina, Anna V.; Goizman, Mikhail S.; Trzybinski, Damian; Wozniak, Krzysztof
• Journal of publication: IUCrJ
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 71 - 82
• a: 14.8945 ± 0.0001 Å
• b: 12.1188 ± 0.0001 Å
• c: 10.2846 ± 0.0001 Å
• α: 90°
• β: 105.825 ± 0.001°
• γ: 90°
• Cell volume: 1786.05 ± 0.03 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.033
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for all reflections included in the refinement: 0.02
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No