Information card for entry 8101778

Structure parameters

• Chemical name: 3-benzoylmorphin-6-one-17-carboxamide
• Formula: C24.66667 H22 N2 O5.33333
• Calculated formula: C24.6667 H22 N2 O5.33333
• SMILES: O(c1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)C=C[C@@H]35)C(=O)N)C(=O)c1ccccc1.OCC
• Title of publication: Crystal structure of 3-benzoylmorphin-6-one-17-carboxamide ethanol solvate (1:0.333), C~24~H~20~N~2~O~5~ · 0.333 C~2~H~5~OH
• Authors of publication: M. Chudik; A. Jegorov; H. Petrickova; B. Kratochvil; I. Cisarova
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 348 - 350
• a: 8.196 ± 0.0001 Å
• b: 17.83 ± 0.0004 Å
• c: 41.908 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6124.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No