Information card for entry 7127801

Structure parameters

• Formula: C21 H14 Cl F N O
• Calculated formula: C21 H13 Cl F N O
• SMILES: Clc1cc2c(onc2c(F)c1)C=C(c1ccccc1)c1ccccc1
• Title of publication: Preparation of anthranils via chemoselective oxidative radical cyclization of 3-(2-azidoaryl) substituted propargyl alcohols.
• Authors of publication: Gao, Chao; Xu, Jian; Zhu, Shuxian; Jian, Kaixia; Xuan, Qingqing; Song, Qiuling
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 16
• Pages of publication: 2037 - 2040
• a: 14.1901 ± 0.0008 Å
• b: 13.1981 ± 0.0009 Å
• c: 9.2973 ± 0.0006 Å
• α: 90°
• β: 103.858 ± 0.006°
• γ: 90°
• Cell volume: 1690.54 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1221
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No