Information card for entry 7244511

Structure parameters

• Formula: C28 H32 Cl F O2
• Calculated formula: C28 H32 Cl F O2
• SMILES: Cl[C@]12[C@]3(CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@]45C)[C@@H]3C[C@H]1[C@@H](CC2=O)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: 8.1994 ± 0.0002 Å
• b: 9.5995 ± 0.0002 Å
• c: 29.1554 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2294.83 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No