Information card for entry 7109915

Structure parameters

• Chemical name: 8-bromo-13-iodo-12-phenyl-6H-isoquinolino[2,1-a]quinazolin-6-one
• Formula: C22 H12 Br I N2 O
• Calculated formula: C22 H12 Br I N2 O
• SMILES: Brc1ccc2c(c1)c(=O)nc1c3ccccc3c(c(c3ccccc3)n21)I
• 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: 10.923 ± 0.0008 Å
• b: 14.4605 ± 0.0011 Å
• c: 24.1159 ± 0.0018 Å
• α: 90°
• β: 99.242 ± 0.002°
• γ: 90°
• Cell volume: 3759.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.1153
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No