Information card for entry 2010863

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: N1C(=C/C(=O)C)\CC(=O)N(CC)c2ccccc12
• Title of publication: 4-Acetonylidene-1-ethyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Ould, Mohammed Sydia Mohamed Said; Djerrari, Bahia; El Abbassi, M'Barek; Essassi, El-Mokhtar; El-Bali, Brahim; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e165 - e166
• a: 8.73 ± 0.001 Å
• b: 10.052 ± 0.001 Å
• c: 14.998 ± 0.002 Å
• α: 90°
• β: 99.36 ± 0.01°
• γ: 90°
• Cell volume: 1298.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.046
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes