Information card for entry 2018517

Structure parameters

• Chemical name: 5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]diazepin-11(10<i>H</i>)-one
• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: O=C1Nc2c(Nc3ccccc13)cccc2
• Title of publication: Two dibenzodiazepinone molecules with dissimilar dimeric associations and apparent different tautomeric forms
• Authors of publication: Keller, Max; Bhadbhade, Mohan M.; Read, Roger W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o240 - o246
• a: 7.4767 ± 0.0016 Å
• b: 10.861 ± 0.002 Å
• c: 12.475 ± 0.002 Å
• α: 90°
• β: 98.277 ± 0.006°
• γ: 90°
• Cell volume: 1002.5 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No