Information card for entry 2213337

Structure parameters

• Chemical name: 7-Methoxy-4-morpholino-6-(3-morpholinopropoxy)quinazoline trihydrate
• Formula: C20 H34 N4 O7
• Calculated formula: C20 H34 N4 O7
• SMILES: O1CCN(CC1)CCCOc1c(OC)cc2ncnc(N3CCOCC3)c2c1.O.O.O
• Title of publication: 7-Methoxy-4-morpholino-6-(3-morpholinopropoxy)quinazoline trihydrate
• Authors of publication: Ming-Dong Li; Min Ji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2445 - o2446
• a: 10.437 ± 0.002 Å
• b: 10.438 ± 0.002 Å
• c: 21.004 ± 0.004 Å
• α: 90°
• β: 97.17 ± 0.03°
• γ: 90°
• Cell volume: 2270.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1498
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes