Information card for entry 2204162

Structure parameters

• Chemical name: 5a,6,11a,12-Tetrahydro-5a,11a-dimethyl-1,4-benzoxazino[3,2-b][1,4]benzoxazine
• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: N1[C@]2(Oc3c(N[C@]2(Oc2c1cccc2)C)cccc3)C.N1[C@@]2(Oc3c(N[C@@]2(Oc2c1cccc2)C)cccc3)C
• Title of publication: 5a,6,11<i>a</i>,12-Tetrahydro-5a,11<i>a</i>-dimethyl-1,4-benzoxazino[3,2-<i>b</i>][1,4]benzoxazine
• Authors of publication: Hai-Yan, Zhao; Xiao-Hang, Qiu; Pan-Wen, Shen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1619 - o1621
• a: 11.025 ± 0.007 Å
• b: 11.238 ± 0.007 Å
• c: 11.666 ± 0.007 Å
• α: 90°
• β: 105.484 ± 0.01°
• γ: 90°
• Cell volume: 1392.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes