Information card for entry 7109917

Structure parameters

• Chemical name: 13-iodo-8-methyl-phenyl-5-(phenylamino)-4bH-isoquinolino[2,1-a]quinazolin-6(5H) -one ethyl acetate solvate
• Formula: C31 H26 I N3 O2
• Calculated formula: C31 H26 I N3 O2
• SMILES: C12c3ccccc3C(=C(c3ccccc3)N2c2ccc(cc2C(=O)N1Nc1ccccc1)C)I.CC(=O)OCC
• Title of publication: Electrophile induced branching cascade: a powerful approach to access various molecular scaffolds and their exploration as novel anti-mycobacterial agents
• Authors of publication: Nitin T. Patil; Ashok Konala; Sudha Sravanti; Ashita Singh; Ramesh Ummanni; Balasubramanian Sridhar
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10109
• a: 13.303 ± 0.004 Å
• b: 14.085 ± 0.005 Å
• c: 15.615 ± 0.005 Å
• α: 78.968 ± 0.006°
• β: 71.429 ± 0.006°
• γ: 88.226 ± 0.006°
• Cell volume: 2720.8 ± 1.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No