Information card for entry 7106305

Structure parameters

• Formula: C22 H15 Cl N2 O2
• Calculated formula: C22 H15 Cl N2 O2
• SMILES: Clc1ccc(CN2C3c4c(C(=O)N3c3c(C2=O)cccc3)cccc4)cc1
• 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: 11.6223 ± 0.0006 Å
• b: 7.8255 ± 0.0004 Å
• c: 19.9457 ± 0.001 Å
• α: 90°
• β: 102.228 ± 0.002°
• γ: 90°
• Cell volume: 1772.91 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No