Information card for entry 2243705

Structure parameters

• Chemical name: 6-Formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one
• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: O=C1N2C(=C(C=O)CCC2)Nc2c1cccc2
• Title of publication: Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one
• Authors of publication: Tojiboev, Akmal; Zhurakulov, Sherzod; Vinogradova, Valentina; Englert, Ulli; Wang, Ruimin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 47 - 51
• a: 8.284 ± 0.002 Å
• b: 8.006 ± 0.002 Å
• c: 31.637 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2098.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes