Information card for entry 1555532

Structure parameters

• Formula: C15 H11 Br N2 O
• Calculated formula: C15 H11 Br N2 O
• SMILES: Brc1ccc2c(nc(nc2OC)c2ccccc2)c1
• Title of publication: Quinazoline Synthesis via Rh(III)-Catalyzed Intermolecular C-H Functionalization of Benzimidates with Dioxazolones.
• Authors of publication: Wang, Jie; Zha, Shanke; Chen, Kehao; Zhang, Feifei; Song, Chao; Zhu, Jin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2062 - 2065
• a: 7.5865 ± 0.0015 Å
• b: 11.136 ± 0.002 Å
• c: 15.609 ± 0.003 Å
• α: 90°
• β: 96.63 ± 0.03°
• γ: 90°
• Cell volume: 1309.9 ± 0.4 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: 0.0708
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No