Information card for entry 2207164

Structure parameters

• Chemical name: 17-isopropyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro- 6H-cyclopenta[a]phenanthrene
• Formula: C22 H32 O
• Calculated formula: C22 H32 O
• SMILES: O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(C)C)C)C.O(c1ccc2c(c1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@H]2C(C)C)C)C
• Title of publication: 17-Isopropyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6<i>H</i>-cyclopenta[<i>a</i>]phenanthrene
• Authors of publication: Kooijman, Huub; Sarabèr, Florence C. E.; Groot, Aede de; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3908 - o3909
• a: 21.26 ± 0.006 Å
• b: 6.1189 ± 0.001 Å
• c: 13.662 ± 0.003 Å
• α: 90°
• β: 90.35 ± 0.01°
• γ: 90°
• Cell volume: 1777.2 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1313
• 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: No
• Has Fobs: Yes