Information card for entry 1507576

Structure parameters

• Formula: C15 H10 Br N
• Calculated formula: C15 H10 Br N
• SMILES: Brc1ccc(c2cnc3ccccc3c2)cc1
• Title of publication: Iron-Promoted Tandem Reaction of Anilines with Styrene Oxides via C-C Cleavage for the Synthesis of Quinolines.
• Authors of publication: Zhang, Yicheng; Wang, Min; Li, Pinhua; Wang, Lei
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2206 - 2209
• a: 14.1173 ± 0.0012 Å
• b: 5.8848 ± 0.0007 Å
• c: 14.7685 ± 0.0014 Å
• α: 90°
• β: 109.122 ± 0.01°
• γ: 90°
• Cell volume: 1159.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1148
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No