Information card for entry 2214645

Structure parameters

• Chemical name: (11<i>SR</i>,13<i>RS</i>)-12-Oxa-9- azatetracyclo[7.4.1.0^2,7^.0^11,13^]tetradeca-2(7),3,5-trien-8-one
• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: C1(=O)c2ccccc2[C@@H]2C[C@@H]3[C@H](CN1C2)O3.C1(=O)c2ccccc2[C@H]2C[C@H]3[C@@H](CN1C2)O3
• Title of publication: (11<i>SR</i>,13<i>RS</i>)-12-Oxa-9-azatetracyclo[7.4.1.0^2,7^.0^11,13^]tetradeca-2(7),3,5-trien-8-one
• Authors of publication: Gallucci, Judith C.; Dura, Robert D.; Paquette, Leo A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3417 - o3417
• a: 7.1597 ± 0.001 Å
• b: 16.533 ± 0.003 Å
• c: 8.7277 ± 0.001 Å
• α: 90°
• β: 101.364 ± 0.011°
• γ: 90°
• Cell volume: 1012.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes