Information card for entry 7106306

Structure parameters

• Formula: C22 H17 Cl N2 O3
• Calculated formula: C22 H17 Cl N2 O3
• SMILES: Clc1cc(N2C3N(c4c(C2=O)cccc4)C(=O)c2c3cccc2)ccc1.CO
• Title of publication: A new three-component reaction: Green synthesis of novel isoindolo[2,1-a]quinazoline derivatives as potent inhibitors of TNF-a
• Authors of publication: K. Siva Kumar; P. Mahesh Kumar; K. Anil Kumar; M. Sreenivasulu; Ahamed A. Jafar; D. Rambabu; G. Rama Krishna; C. Malla Reddy; Ravikumar Kapavarapu; K. Shivakumar; K. Krishna Priya; Kishore V. L. Parsa; Manojit Pal
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5010
• a: 21.631 ± 0.005 Å
• b: 7.5648 ± 0.0012 Å
• c: 22.783 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3728.1 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.084
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No