Information card for entry 2211584

Structure parameters

• Chemical name: 2-Isopropylamino-1-phenyl-1H-imidazol-5(4H)-one
• Formula: C12 H15 N3 O
• Calculated formula: C12 H15 N3 O
• SMILES: c1(ccccc1)N1C(=O)CN=C1NC(C)C
• Title of publication: 2-Isopropylamino-1-phenyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
• Authors of publication: Li, Hong-Xia; Gao, Hai-Tao; Ding, Ming-Wu; Zeng, Xiao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5704 - o5706
• a: 19.076 ± 0.003 Å
• b: 7.6881 ± 0.001 Å
• c: 32.241 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4728.4 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes