Information card for entry 2213519

Structure parameters

• Chemical name: (9R,15R)-Methyl 3,15-diacetyl-4-(2-cyanoethyl)-4,9,10- trimethylperhydrocyclopenta[a]phenanthrene-13-carboxylate
• Formula: C29 H43 N O4
• Calculated formula: C29 H43 N O4
• SMILES: O=C([C@@H]1CC[C@@]2([C@@H]([C@]1(CCC#N)C)CC[C@H]1[C@]2(CC[C@@]2([C@@H]1[C@H](C(=O)C)CC2)C(=O)OC)C)C)C
• Title of publication: (9<i>R</i>,15<i>R</i>)-Methyl 3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethylperhydrocyclopenta[<i>a</i>]phenanthrene-13-carboxylate
• Authors of publication: Oxana B. Flekhter; Natalya I. Medvedeva; Kyrill Yu. Suponitsky
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2603 - o2603
• a: 9.6438 ± 0.0006 Å
• b: 8.9672 ± 0.0005 Å
• c: 15.0549 ± 0.0009 Å
• α: 90°
• β: 103.203 ± 0.001°
• γ: 90°
• Cell volume: 1267.5 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes