Information card for entry 2108689

Structure parameters

• Formula: C26 H33 N O2
• Calculated formula: C26 H33 N O2
• SMILES: O([C@H]1CC[C@@]2([C@H]3CC[C@@]4(C(=CC[C@H]4[C@@H]3CC=C2C1)c1cccnc1)C)C)C(=O)C
• Title of publication: Charge density analysis of abiraterone acetate
• Authors of publication: Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• a: 7.4313 ± 0.0001 Å
• b: 9.6383 ± 0.0001 Å
• c: 29.8978 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2141.43 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No