Information card for entry 1546686

Structure parameters

• Chemical name: 5,6-Dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-1<i>H</i>-1,3-benzodiazole
• Formula: C17 H19 N3 O
• Calculated formula: C17 H19 N3 O
• SMILES: o1nc(Cc2nc3c(n2CC=C)cc(c(c3)C)C)cc1C
• Title of publication: 5,6-Dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-1<i>H</i>-1,3-benzodiazole
• Authors of publication: Benyahya, Mohamed Ali; El Azzaoui, Brahim; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x170647
• a: 19.6067 ± 0.0006 Å
• b: 5.5438 ± 0.0002 Å
• c: 14.0069 ± 0.0005 Å
• α: 90°
• β: 99.911 ± 0.002°
• γ: 90°
• Cell volume: 1499.77 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes