Information card for entry 2216855

Structure parameters

• Chemical name: 3-Oxoandrost-4-en-17β-yl 1H-imidazole-1-carboxylate
• Formula: C23 H30 N2 O3
• Calculated formula: C23 H30 N2 O3
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)n1cncc1)C)C
• Title of publication: 3-Oxoandrost-4-en-17β-yl 1<i>H</i>-imidazole-1-carboxylate
• Authors of publication: Ramos Silva, Manuela; Matos Beja, Ana; Moreira, Vânia M.; Santos, Rita C.; Salvador, Jorge A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4824 - o4824
• a: 7.414 ± 0.0004 Å
• b: 21.259 ± 0.001 Å
• c: 13.0036 ± 0.0007 Å
• α: 90°
• β: 92.595 ± 0.003°
• γ: 90°
• Cell volume: 2047.45 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0997
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes