Information card for entry 2228614

Structure parameters

• Chemical name: 2-(3-Morpholinopropyl)-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-b]quinolin-1-one monohydrate
• Formula: C18 H23 N3 O3
• Calculated formula: C18 H23 N3 O3
• SMILES: n1c2c(cccc2)cc2c1CN(C2=O)CCCN1CCOCC1.O
• Title of publication: 2-(3-Morpholinopropyl)-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]quinolin-1-one monohydrate
• Authors of publication: Long, Yu-Hua; Zhou, Ting; Yang, Ding-Qiao; Wang, Wen-Ling; Zhang, Han-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3180
• a: 7.0107 ± 0.0016 Å
• b: 12.655 ± 0.003 Å
• c: 37.609 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3336.7 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes