Information card for entry 4037504

Structure parameters

• Formula: C16 H11 Br N2 O
• Calculated formula: C16 H11 Br N2 O
• SMILES: Brc1cc2c(cc1)N1c3ccccc3C(=O)N(C1=C2)C
• Title of publication: NIS Mediated Cross-Coupling of C(sp²)-H and N-H Bonds: A Transition-Metal-Free Approach toward Indolo[1,2-a]quinazolinones.
• Authors of publication: Badigenchala, Sindhura; Sekar, Govindasamy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7657 - 7665
• a: 8.0414 ± 0.0005 Å
• b: 10.3635 ± 0.0008 Å
• c: 15.97 ± 0.0013 Å
• α: 90°
• β: 100.769 ± 0.003°
• γ: 90°
• Cell volume: 1307.45 ± 0.17 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: 0.0544
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0717
• 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