Information card for entry 1555519

Structure parameters

• Formula: C13 H15 Br Cl N O2
• Calculated formula: C13 H15 Br Cl N O2
• SMILES: BrCCCCOc1c(Cl)cc2c(NC(=O)CC2)c1
• Title of publication: Story of an Age-Old Reagent: An Electrophilic Chlorination of Arenes and Heterocycles by 1-Chloro-1,2-benziodoxol-3-one.
• Authors of publication: Wang, Mengzhou; Zhang, Yanyan; Wang, Tao; Wang, Chao; Xue, Dong; Xiao, Jianliang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 1976 - 1979
• a: 10.4382 ± 0.0006 Å
• b: 24.2507 ± 0.0011 Å
• c: 10.9589 ± 0.0005 Å
• α: 90°
• β: 95.0262 ± 0.0018°
• γ: 90°
• Cell volume: 2763.4 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No