Information card for entry 1529249

Structure parameters

• Formula: C13 H18 N2 O4
• Calculated formula: C13 H18 N2 O4
• SMILES: O=C1CC[C@]23N(C[C@H](N(C)C(=O)OC)C3)C(=O)[C@H]1C2.O=C1CC[C@@]23N(C[C@@H](N(C)C(=O)OC)C3)C(=O)[C@@H]1C2
• Title of publication: Synthesis of Normorphans through an Efficient Intramolecular Carbamoylation of Ketones.
• Authors of publication: Diaba, Faïza; Montiel, Juan A.; Serban, Georgeta; Bonjoch, Josep
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3860 - 3863
• a: 9.4119 ± 0.0002 Å
• b: 7.6136 ± 0.0002 Å
• c: 18.3824 ± 0.0005 Å
• α: 90°
• β: 104.166 ± 0.001°
• γ: 90°
• Cell volume: 1277.2 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No