Information card for entry 2208338

Structure parameters

• Chemical name: 16-Cyano-13α-(5-methyl-1,3,4-oxadiazol-2-yl)-13,16-seco-17-nor- androst-4-en-3-one
• Formula: C21 H27 N3 O2
• Calculated formula: C21 H27 N3 O2
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]([C@H]3CC#N)(C)c1oc(nn1)C
• Title of publication: 16-Cyano-13α-(5-methyl-1,3,4-oxadiazol-2-yl)-13,16-seco-17-norandrost-4-en-3-one
• Authors of publication: Sundar, T. V.; Parthasarathi, V.; Bansal, Ranju; Ravikumar, K.; Sridhar, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1019 - o1021
• a: 6.0831 ± 0.0011 Å
• b: 7.6736 ± 0.0014 Å
• c: 20.614 ± 0.004 Å
• α: 90°
• β: 95.796 ± 0.003°
• γ: 90°
• Cell volume: 957.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No