Information card for entry 2225441

Structure parameters

• Chemical name: 11-(2-Oxopyrrolidin-1-ylmethyl)-1,2,3,4,5,6,11,11a-octahydropyrido[2,1-<i>b</i>]quinazolin-6-one dihydrate
• Formula: C17 H25 N3 O4
• Calculated formula: C17 H25 N3 O4
• SMILES: O=C1N2CCCCC2N(c2ccccc12)CN1C(=O)CCC1.O.O
• Title of publication: 11-(2-Oxopyrrolidin-1-ylmethyl)-1,2,3,4,5,6,11,11a-octahydropyrido[2,1-<i>b</i>]quinazolin-6-one dihydrate
• Authors of publication: Samarov, Zarif U.; Okmanov, Rasul Ya.; Turgunov, Kambarali K.; Tashkhodjaev, Bakhodir; Shakhidoyatov, Khusnutdin M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o890
• a: 14.794 ± 0.003 Å
• b: 7.672 ± 0.0015 Å
• c: 15.593 ± 0.003 Å
• α: 90°
• β: 104.48 ± 0.03°
• γ: 90°
• Cell volume: 1713.6 ± 0.6 ų
• Cell temperature: 300 ± 1 K
• Ambient diffraction temperature: 300 ± 1 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: 0.0588
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes