Information card for entry 2226054

Structure parameters

• Chemical name: 1-Allyl-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C18 H16 N2 O
• Calculated formula: C18 H16 N2 O
• SMILES: O=C1N(c2ccccc2N=C(C1)c1ccccc1)CC=C
• Title of publication: 1-Allyl-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Ballo, Daouda; Ahabchane, Noureddine Hamou; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1277
• a: 11.4863 ± 0.0003 Å
• b: 6.0053 ± 0.0002 Å
• c: 20.3667 ± 0.0005 Å
• α: 90°
• β: 93.525 ± 0.001°
• γ: 90°
• Cell volume: 1402.21 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes