Information card for entry 7159060

Structure parameters

• Formula: C19 H15 Br N2 O
• Calculated formula: C19 H15 Br N2 O
• SMILES: Brc1ccc2c3n(nc(C)c3)C(c2c1)CC(=O)c1ccccc1
• Title of publication: Rh(III)-catalyzed [4 + 1] cyclization of aryl substituted pyrazoles with cyclopropanols <i>via</i> C-H activation.
• Authors of publication: Chen, Wenxi; Mao, Yan; Wang, Min; Ling, Fei; Li, Changchang; Chen, Zhangpei; Yao, Jinzhong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 775 - 782
• a: 5.537 ± 0.003 Å
• b: 11.122 ± 0.005 Å
• c: 13.317 ± 0.006 Å
• α: 100.097 ± 0.006°
• β: 96.581 ± 0.006°
• γ: 96.739 ± 0.006°
• Cell volume: 794.1 ± 0.7 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: 0.0563
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No