Information card for entry 2005768

Structure parameters

• Chemical name: (±)-1,11-dimethyl-3,9-dinitro-5,7-dihydrodibenz[c,e]oxepin
• Formula: C16 H14 N2 O5
• Calculated formula: C16 H14 N2 O5
• SMILES: c1(cc(N(=O)=O)cc2COCc3cc(N(=O)=O)cc(C)c3c12)C
• Title of publication: (±)-1,11-Dimethyl-3,9-dinitro-5,7-dihydrodibenz[<i>c</i>,<i>e</i>]oxepine
• Authors of publication: Roszak, A. W.; Williams, V. E.; Lemieux, R. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3190 - 3193
• a: 8.1693 ± 0.0005 Å
• b: 21.7076 ± 0.0012 Å
• c: 8.375 ± 0.0008 Å
• α: 90°
• β: 96.515 ± 0.009°
• γ: 90°
• Cell volume: 1475.6 ± 0.19 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: 0.073
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections: 0.1691
• Weighted residual factors for significantly intense reflections: 0.1419
• Goodness-of-fit parameter for all reflections: 1.116
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No