Information card for entry 2013868

Structure parameters

• Chemical name: 16-Cyano-3α-(5-methyl-1,3,4-oxadiazol-2-yl)-13,16-seco-17-norandrost- 5-en-3β-yl acetate
• Formula: C23 H31 N3 O3
• Calculated formula: C23 H31 N3 O3
• SMILES: O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]([C@H]3CC#N)(C)c2oc(nn2)C)C1)C)C(=O)C
• Title of publication: 16-Cyano-13α-(5-methyl-1,3,4-oxadiazol-2-yl)-13,16-seco-17-norandrost-5-en-3β-yl acetate
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Gupta, Ranju; Jindal, D. P.; Linden, Anthony
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o161 - o162
• a: 6.1855 ± 0.0001 Å
• b: 7.5511 ± 0.0001 Å
• c: 22.6406 ± 0.0004 Å
• α: 90°
• β: 95.9439 ± 0.001°
• γ: 90°
• Cell volume: 1051.8 ± 0.03 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes