Information card for entry 2017014

Structure parameters

• Chemical name: 3-Oxoandrosta-4,6-dien-17β-yl 2-methyl-1<i>H</i>-imidazole-1-carboxylate
• Formula: C24 H30 N2 O3
• Calculated formula: C24 H30 N2 O3
• SMILES: O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)n1ccnc1C)C)C
• Title of publication: 3-Oxoandrosta-4,6-dien-17β-yl 2-methyl-1<i>H</i>-imidazole-1-carboxylate and 3-oxo-5α-androst-17β-yl 2-methyl-1<i>H</i>-imidazole-1-carboxylate: C—H···π and π–π intermolecular interactions
• Authors of publication: Ramos Silva, Manuela; Moreira, Vânia M.; Cardoso, Cláudia; Matos Beja, Ana; Salvador, Jorge A. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o88 - o91
• a: 24.5935 ± 0.0005 Å
• b: 7.0351 ± 0.0001 Å
• c: 24.9875 ± 0.0004 Å
• α: 90°
• β: 105.116 ± 0.0011°
• γ: 90°
• Cell volume: 4173.69 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes