Information card for entry 2230839

Structure parameters

• Chemical name: (4-Nitrophenyl)(1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-3- yl)methanol monohydrate
• Formula: C18 H19 N3 O4
• Calculated formula: C18 H19 N3 O4
• SMILES: O[C@H]([C@@H]1C2=Nc3c(CN2CC1)cccc3)c1ccc(cc1)N(=O)=O.O.O[C@@H]([C@H]1C2=Nc3c(CN2CC1)cccc3)c1ccc(cc1)N(=O)=O.O
• Title of publication: (4-Nitrophenyl)(1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-3-yl)methanol monohydrate
• Authors of publication: Elmuradov, Burkhon Zh.; Makhmadiyarova, Charoskhon E.; Turgunov, Kambarali K.; Tashkhodjaev, Bakhodir; Shakhidoyatov, Khusnutdin M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1680
• a: 6.2459 ± 0.0007 Å
• b: 11.4629 ± 0.0011 Å
• c: 11.84 ± 0.0013 Å
• α: 91.932 ± 0.008°
• β: 95.589 ± 0.009°
• γ: 104.747 ± 0.009°
• Cell volume: 814.37 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes