Information card for entry 2209335

Structure parameters

• Chemical name: 13-Methyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro- 1H-cyclopenta[a]phenanthren-17-yl 2-chloroacetate
• Formula: C20 H25 Cl O3
• Calculated formula: C20 H25 Cl O3
• SMILES: ClCC(=O)O[C@@H]1[C@@]2([C@H]([C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@H]3CC2)CC1)C
• Title of publication: 13-Methyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl 2-chloroacetate
• Authors of publication: Ji-Zhong Yan; Jian Li; Guo-Wu Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2442 - o2443
• a: 7.499 ± 0.002 Å
• b: 15.365 ± 0.005 Å
• c: 15.647 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1802.9 ± 0.9 ų
• Cell temperature: 298 ± 1 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 significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes