Information card for entry 7244510

Structure parameters

• Formula: C28 H31 F O2
• Calculated formula: C28 H31 F O2
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC=C1C(=O)/C=C/c1c(F)cccc1)C
• Title of publication: Synthesis and crystal structures of D-annulated pentacyclic steroids: looking within and beyond AR signalling in prostate cancer
• Authors of publication: Vorontsova, Svetlana K.; Zavarzin, Igor V.; Shirinian, Valerii Z.; Bozhenko, Eugene I.; Andreeva, Olga E.; Sorokin, Danila V.; Scherbakov, Alexander M.; Minyaev, Mikhail E.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 11
• Pages of publication: 2089 - 2099
• a: 8.2415 ± 0.0003 Å
• b: 14.6409 ± 0.0006 Å
• c: 17.9646 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2167.66 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0728
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No