Information card for entry 2206591

Structure parameters

• Chemical name: 2-Diisopropylamino-3-phenylbenzo[4,5]furo[3,2-d]pyrimidin-4(3H)-one
• Formula: C22 H23 N3 O2
• Calculated formula: C22 H23 N3 O2
• SMILES: c12ccccc1c1c(c(=O)n(c(n1)N(C(C)C)C(C)C)c1ccccc1)o2
• Title of publication: 2-Diisopropylamino-3-phenylbenzo[4,5]furo[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Hu, Yang-Gen; Xu, Sheng-Zhen; Yuan, Ju-Zhen; Ding, Ming-Wu; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2649 - o2651
• a: 9.5089 ± 0.001 Å
• b: 7.7663 ± 0.0008 Å
• c: 26.204 ± 0.003 Å
• α: 90°
• β: 91.825 ± 0.002°
• γ: 90°
• Cell volume: 1934.2 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes