Information card for entry 4032744

Structure parameters

• Formula: C15 H17 N O4
• Calculated formula: C15 H17 N O4
• SMILES: O(c1cc2c(cc1)C[C@H]1N(C(=O)[C@@]2(C1)C)C(=O)OC)C.O(c1cc2c(cc1)C[C@@H]1N(C(=O)[C@]2(C1)C)C(=O)OC)C
• Title of publication: Synthesis of (±)-Aphanorphine Using Rh-Catalyzed Cyclohydrocarbonylation.
• Authors of publication: Chiou, Wen-Hua; Chen, Po-Chou
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 8213 - 8219
• a: 6.6887 ± 0.0005 Å
• b: 9.605 ± 0.0007 Å
• c: 10.7854 ± 0.0008 Å
• α: 99.406 ± 0.003°
• β: 90.418 ± 0.003°
• γ: 93.521 ± 0.003°
• Cell volume: 682.2 ± 0.09 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No