Information card for entry 2226207

Structure parameters

• Chemical name: <i>rac</i>-2-Methyl-3,4,5,6-tetrahydro-2<i>H</i>-2,6-methano-1,3- benzoxazocin-4-one
• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• SMILES: N1C(=O)C[C@H]2C[C@]1(C)Oc1c2cccc1.N1C(=O)C[C@@H]2C[C@@]1(C)Oc1c2cccc1
• Title of publication: <i>rac</i>-2-Methyl-3,4,5,6-tetrahydro-2<i>H</i>-2,6-methano-1,3-benzoxazocin-4-one
• Authors of publication: Kettmann, Viktor; Světlík, Jan; Veizerová, Lucia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1402
• a: 5.564 ± 0.001 Å
• b: 9.82 ± 0.002 Å
• c: 10.596 ± 0.002 Å
• α: 108.73 ± 0.01°
• β: 95.09 ± 0.02°
• γ: 103.6 ± 0.01°
• Cell volume: 524.37 ± 0.18 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: 0.0683
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes