Information card for entry 1565605

Structure parameters

• Formula: C20 H16 Br N O2
• Calculated formula: C20 H16 Br N O2
• SMILES: Brc1ccc([C@]23[C@H]([C@@H]2c2ccccc2)C(=O)N2OCCC=C32)cc1.Brc1ccc([C@@]23[C@@H]([C@H]2c2ccccc2)C(=O)N2OCCC=C32)cc1
• 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: 7.9559 ± 0.0001 Å
• b: 6.808 ± 0.0001 Å
• c: 30.863 ± 0.0002 Å
• α: 90°
• β: 91.251 ± 0.001°
• γ: 90°
• Cell volume: 1671.26 ± 0.03 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 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: 0.0277
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No