Information card for entry 2237030

Structure parameters

• Chemical name: (25<i>R</i>)-16β-Acetoxy-3β-bromo-23',26-epoxy-23',25-dimethyl-5α-cholest-23,23'-en-6-one dichloromethane monosolvate
• Formula: C32 H47 Br Cl2 O5
• Calculated formula: C32 H47 Br Cl2 O5
• SMILES: Br[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](OC(=O)C)[C@@H]2[C@H](C)C(=O)C1=C(OC[C@@H](C1)C)C)C)C.ClCCl
• Title of publication: (25<i>R</i>)-16β-Acetoxy-3β-bromo-23',26-epoxy-23',25-dimethyl-5α-cholest-23,23'-en-6-one dichloromethane monosolvate
• Authors of publication: Rincón, Susana; Yépez, Rebeca; Ochoa, M. Eugenia; López, Yliana; Santillan, Rosa; Farfán, Norberto
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3260 - o3261
• a: 7.4423 ± 0.0001 Å
• b: 15.6578 ± 0.0002 Å
• c: 26.8496 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3128.79 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes