Information card for entry 2013812

Structure parameters

• Chemical name: 12-Oxa-5,7-diazadibenzo[a,f]cyclonona-1,6-dien-6-one
• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: C1(=O)Nc2c(Oc3c(N1)cccc3)cccc2
• Title of publication: 3-Oxa-6,8-diaza-1,2:4,5-dibenzocycloocta-1,4-dien-7-one: a three-dimensional network assembled by hydrogen-bonding, π‒π and edge-to-face interactions
• Authors of publication: Böhmer, Volker; Meshcheryakov, Denys; Thondorf, Iris; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o136 - o139
• a: 17.5679 ± 0.001 Å
• b: 7.1586 ± 0.0003 Å
• c: 17.73 ± 0.001 Å
• α: 90°
• β: 105.203 ± 0.004°
• γ: 90°
• Cell volume: 2151.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes