Information card for entry 2238832

Structure parameters

• Chemical name: <i>exo</i>-1,7-Dimethyl-4-phenyl-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: C1(=O)[C@H]2[C@@]3(C=C[C@@]([C@H]2C(=O)N1c1ccccc1)(C)O3)C.C1(=O)[C@@H]2[C@]3(C=C[C@]([C@@H]2C(=O)N1c1ccccc1)(C)O3)C
• Title of publication: <i>exo</i>-1,7-Dimethyl-4-phenyl-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Authors of publication: Pineda-Contreras, Armando; Vázquez-Vuelvas, Oscar Fernando; Negrete-López, Laura Edith; García-Ortega, Héctor; Flores-Alamo, Marcos
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1756
• a: 8.1267 ± 0.0006 Å
• b: 9.857 ± 0.0008 Å
• c: 17.2099 ± 0.0012 Å
• α: 90°
• β: 93.564 ± 0.007°
• γ: 90°
• Cell volume: 1375.93 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No