Information card for entry 2211803

Structure parameters

• Chemical name: 10,13,17-Trimethyl-3-oxoperhydro-1H-cyclopenta[a]phenanthren-17-yl chloroacetate
• Formula: C22 H33 Cl O3
• Calculated formula: C22 H33 Cl O3
• SMILES: ClCC(=O)O[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2
• Title of publication: 10,13,17-Trimethyl-3-oxoperhydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl chloroacetate
• Authors of publication: Liu-Qing Sheng; Ren-Hua Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o86 - o87
• a: 11.332 ± 0.007 Å
• b: 13.225 ± 0.008 Å
• c: 14.667 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2198 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes