Information card for entry 7153138

Structure parameters

• Chemical name: (2,3-Dihydro-1H-benzo[g]pyrimido[1,2-a][1,8]naphthyridin-5-yl)(phenyl)methanone
• Formula: C22 H17 N3 O
• Calculated formula: C22 H17 N3 O
• SMILES: n1c2ccccc2cc2c1N1CCCN=C1C(=C2)C(=O)c1ccccc1
• Title of publication: Regioselective construction of 1,3-diazaheterocycle fused [1,2-a][1,8]naphthyridine derivatives via cascade reaction of quinolines with heterocyclic ketene aminals: a joint experimental-computational approach.
• Authors of publication: Zhang, Yi-Chuan; Liu, Zhi-Cheng; Yang, Rui; Zhang, Ji-Hong; Yan, Sheng-Jiao; Lin, Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 42
• Pages of publication: 7276 - 7288
• a: 12.3869 ± 0.0016 Å
• b: 5.4576 ± 0.0007 Å
• c: 24.843 ± 0.003 Å
• α: 90°
• β: 101.217 ± 0.002°
• γ: 90°
• Cell volume: 1647.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0699
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No