Information card for entry 2217476

Structure parameters

• Common name: 2,2-tetramethylene-1,2-dihydroquinazolin-4(3H)-one
• Chemical name: spiro[cyclopentane-1,2'(1'H)-quinazolin]-4'(3'<i>H</i>)-one]
• Formula: C12 H14 N2 O
• Calculated formula: C12 H14 N2 O
• SMILES: O=C1NC2(Nc3c1cccc3)CCCC2
• Title of publication: Redetermination at 113K of 2,2-tetramethylene-1,2-dihydroquinazolin-4(3<i>H</i>)-one
• Authors of publication: Zhang, Lijun; Li, Jiarong; Shi, Daxin; Chen, Jinnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o449 - o449
• a: 10.3872 ± 0.0012 Å
• b: 12.0252 ± 0.0013 Å
• c: 16.3027 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.3 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes