Information card for entry 1543753

Structure parameters

• Chemical name: (3<i>S</i>,4<i>S</i>)-4-Phenyl-1,5-bis(prop-2-en-1-yl)-3-(prop-2-en-1-yloxy)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C24 H26 N2 O2
• Calculated formula: C24 H26 N2 O2
• SMILES: O=C1N(c2c(N([C@H]([C@@H]1OCC=C)c1ccccc1)CC=C)cccc2)CC=C
• Title of publication: (3<i>S</i>,4<i>S</i>)-4-Phenyl-1,5-bis(prop-2-en-1-yl)-3-(prop-2-en-1-yloxy)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Rida, Mohammed; El Bakri, Youness; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161175
• a: 9.6138 ± 0.0002 Å
• b: 8.8891 ± 0.0002 Å
• c: 11.7292 ± 0.0003 Å
• α: 90°
• β: 97.127 ± 0.001°
• γ: 90°
• Cell volume: 994.61 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes