Information card for entry 2234705

Structure parameters

• Chemical name: 1-Ethoxymethyl-5-methyl-9-phenyl-6,7,8,9-tetrahydro-1<i>H</i>- pyrimido[4,5-<i>b</i>][1,4]diazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Formula: C17 H22 N4 O3
• Calculated formula: C17 H22 N4 O3
• SMILES: C1(=O)C2=C(N(C(=O)N1)COCC)N(CCCN2C)c1ccccc1
• Title of publication: 1-Ethoxymethyl-5-methyl-9-phenyl-6,7,8,9-tetrahydro-1<i>H</i>-pyrimido[4,5-<i>b</i>][1,4]diazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Li, Gong; Wang, Xiaowei; Zhang, Zhili; Liu, Junyi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1396
• a: 13.831 ± 0.003 Å
• b: 8.9904 ± 0.0018 Å
• c: 14.978 ± 0.003 Å
• α: 90°
• β: 112.79 ± 0.03°
• γ: 90°
• Cell volume: 1717.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1481
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2504
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes