Information card for entry 1546211

Structure parameters

• Formula: C16 H12 Br N
• Calculated formula: C16 H12 Br N
• SMILES: Brc1cc2ccc(Cc3ccccc3)nc2cc1
• Title of publication: Traceless Directing-Group Strategy in the Ru-Catalyzed, Formal [3 + 3] Annulation of Anilines with Allyl Alcohols: A One-Pot, Domino Approach for the Synthesis of Quinolines.
• Authors of publication: Kumar, Gangam Srikanth; Kumar, Pravin; Kapur, Manmohan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2494 - 2497
• a: 4.4612 ± 0.0002 Å
• b: 11.7056 ± 0.0005 Å
• c: 13.0331 ± 0.0005 Å
• α: 67.332 ± 0.002°
• β: 89.169 ± 0.002°
• γ: 81.812 ± 0.002°
• Cell volume: 621.02 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No