Information card for entry 2239329

Structure parameters

• Common name: 5-Methyl-8-(1-phenylethenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.0^2,6^]dec-4-ene
• Chemical name: (3-Methyl-3a,4,7,7a-tetrahydro-5<i>H</i>-4,7-\ methanoisoxazolo[4,5-<i>d</i>][1,2]oxazin-5-yl)(phenyl)methanone
• Formula: C14 H14 N2 O3
• Calculated formula: C14 H14 N2 O3
• SMILES: O1N([C@@H]2C[C@H]1[C@H]1ON=C([C@@H]21)C)C(=O)c1ccccc1.O1N([C@H]2C[C@@H]1[C@@H]1ON=C([C@H]21)C)C(=O)c1ccccc1
• Title of publication: (3-Methyl-3a,4,7,7a-tetrahydro-5<i>H</i>-4,7-methanoisoxazolo[4,5-<i>d</i>][1,2]oxazin-5-yl)(phenyl)methanone
• Authors of publication: Lough, Alan J.; Nagireddy, Jaipal R.; Tam, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o543
• a: 9.503 ± 0.0018 Å
• b: 10.2912 ± 0.0016 Å
• c: 25.347 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2478.9 ± 0.8 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes