Information card for entry 2216568

Structure parameters

• Chemical name: N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine monohydrate
• Formula: C20 H24 Cl N3 O5
• Calculated formula: C20 H24 Cl N3 O5
• SMILES: Clc1ccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)cc1.O
• Title of publication: <i>N</i>-(4-Chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine monohydrate
• Authors of publication: Li, Si-Cun; Xu, Hao; Huang, Wen-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4804 - o4804
• a: 5.885 ± 0.0012 Å
• b: 16.231 ± 0.003 Å
• c: 21.723 ± 0.004 Å
• α: 90°
• β: 93.93 ± 0.03°
• γ: 90°
• Cell volume: 2070.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1428
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes