Information card for entry 1565604

Structure parameters

• Formula: C18 H14 Br N O2
• Calculated formula: C18 H14 Br N O2
• SMILES: BrC1=CC=C2C(C3=CCCON3C2=O)(C=C1)c1ccccc1
• Title of publication: Hypervalent iodine promoted the synthesis of cycloheptatrienes and cyclopropanes
• Authors of publication: Yuan, Da-Fu; Wang, Zi-Chen; Geng, Rui-Sen; Ren, Guang-Yi; Wright, James S.; Ni, Shao-Fei; Li, Ming; Wen, Li-Rong; Zhang, Lin-Bao
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 478 - 485
• a: 8.8605 ± 0.0001 Å
• b: 21.1565 ± 0.0004 Å
• c: 7.8415 ± 0.0001 Å
• α: 90°
• β: 93.025 ± 0.001°
• γ: 90°
• Cell volume: 1467.9 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0413
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No