Information card for entry 7244512

Structure parameters

• Formula: C28 H33 Cl O2
• Calculated formula: C28 H33 Cl 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)c1ccccc1)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: 7.357 ± 0.0001 Å
• b: 15.9989 ± 0.0003 Å
• c: 19.5774 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2304.34 ± 0.07 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: 0.0497
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No