Information card for entry 8107179

Structure parameters

• Formula: C21 H27 Br O2
• Calculated formula: C21 H27 Br O2
• SMILES: BrC#C[C@@]1(O)[C@]2(CC[C@@H]3[C@@]4(C(=CC(=O)CC4)CC[C@H]3[C@@H]2CC1)C)C
• Title of publication: The crystal structure of 17-(bromoethynyl)-17-hydroxy-10, 13-dimethyl- 1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one, C21H27BrO2
• Authors of publication: Ji, Xiao-Liang; Xie, Feng; Li, Yi-Biao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 655 - 657
• a: 6.62197 ± 0.00014 Å
• b: 11.764 ± 0.0002 Å
• c: 11.8485 ± 0.0002 Å
• α: 90°
• β: 95.0757 ± 0.0019°
• γ: 90°
• Cell volume: 919.39 ± 0.03 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No