Information card for entry 2009006

Structure parameters

• Chemical name: 7-Phenyl-1,2,3,4,-tetrahydro-1,4-diazepin-5-one
• Formula: C11 H12 N2 O
• Calculated formula: C11 H12 N2 O
• SMILES: N1CCNC(=O)C=C1c1ccccc1
• Title of publication: 7-Phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,4-diazepin-5-one
• Authors of publication: Clark, Bernard A. J.; Evans, Matthew C.; Lloyd, Douglas; McNab, Hamish; Parsons, Simon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1725 - 1727
• a: 12.1685 ± 0.0019 Å
• b: 13.724 ± 0.002 Å
• c: 13.315 ± 0.003 Å
• α: 90°
• β: 114.792 ± 0.009°
• γ: 90°
• Cell volume: 2018.7 ± 0.6 ų
• Cell temperature: 220 ± 0.2 K
• Ambient diffraction temperature: 220 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No