Information card for entry 1546707

Structure parameters

• Chemical name: (<i>E</i>)-2-Phenyl-4-styryl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine hemihydrate
• Formula: C23 H21 N2 O0.5
• Calculated formula: C23 H21 N2 O0.5
• SMILES: O.C(=C\c1ccccc1)/C1=Nc2ccccc2NC(c2ccccc2)C1
• Title of publication: (<i>E</i>)-2-Phenyl-4-styryl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine hemihydrate
• Authors of publication: Loughzail, Mohamed; Adardour, Mohamed; Dahaoui, Slimane; Baouid, Abdesselam
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171070
• a: 22.1001 ± 0.0008 Å
• b: 6.7624 ± 0.0002 Å
• c: 24.5714 ± 0.0007 Å
• α: 90°
• β: 104.835 ± 0.003°
• γ: 90°
• Cell volume: 3549.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes