Information card for entry 7244502

Structure parameters

• Formula: C28 H33 Br O2
• Calculated formula: C28 H33 Br O2
• SMILES: Brc1ccc([C@H]2[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@]6([C@H]5CC[C@@]4([C@@H]3C(=O)C2)C)C)cc1
• 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: 9.6737 ± 0.0002 Å
• b: 13.7426 ± 0.0003 Å
• c: 17.4902 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2325.18 ± 0.09 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: 0.0383
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No