Information card for entry 1516778

Structure parameters

• Formula: C30 H22 Br2 N2 O
• Calculated formula: C30 H22 Br2 N2 O
• SMILES: Brc1ccc(cc1)n1c(C(=O)c2ccccc2)cc(C(Nc2ccc(Br)cc2)c2ccccc2)c1
• Title of publication: Synergistic Rhodium(II) Carboxylate and Brønsted Acid Catalyzed Multicomponent Reactions of Enalcarbenoids: Direct Synthesis of α-Pyrrolylbenzylamines.
• Authors of publication: Dawande, Sudam Ganpat; Kanchupalli, Vinaykumar; Lad, Bapurao Sudam; Rai, Jyoti; Katukojvala, Sreenivas
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3700
• a: 8.514 ± 0.0006 Å
• b: 11.9243 ± 0.0009 Å
• c: 13.0666 ± 0.0009 Å
• α: 75.732 ± 0.004°
• β: 89.44 ± 0.004°
• γ: 86.411 ± 0.004°
• Cell volume: 1283.1 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No