Information card for entry 2238231

Structure parameters

• Common name: 3,7-Dimethyl-3-oxohexahydro-4,7-methano-2-benzofuran-4(1<i>H</i>)-carboxamide
• Chemical name: 2,6-Dimethyl-4-oxo-3-oxatricyclo[5.2.1.0^2,6^]decane-1-carboxamide
• Formula: C12 H17 N O3
• Calculated formula: C12 H17 N O3
• SMILES: NC(=O)[C@]12CC[C@H]([C@@]3([C@]1(OC(=O)C3)C)C)C2.NC(=O)[C@@]12CC[C@@H]([C@]3([C@@]1(OC(=O)C3)C)C)C2
• Title of publication: 2,6-Dimethyl-4-oxo-3-oxatricyclo[5.2.1.0^2,6^]decane-1-carboxamide
• Authors of publication: Grytsai, Oleksandr; Gorichko, Marian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1168
• a: 7.0659 ± 0.0003 Å
• b: 7.8206 ± 0.0003 Å
• c: 10.4595 ± 0.0003 Å
• α: 79.667 ± 0.002°
• β: 80.471 ± 0.002°
• γ: 81.579 ± 0.002°
• Cell volume: 556.69 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes