Information card for entry 7120936

Structure parameters

• Formula: C17 H12 Cl N O2
• Calculated formula: C17 H12 Cl N O2
• SMILES: Clc1ccc(C(=O)c2c3ncccc3c(O)cc2C)cc1
• Title of publication: Thiazolium salt-catalyzed C-C triple bond cleavage for accessing substituted 1-naphthols via benzannulation.
• Authors of publication: Zhou, Peng; Wang, Jia-Yin; Zhang, Tian-Shu; Li, Guigen; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 164 - 167
• a: 9.3531 ± 0.0007 Å
• b: 10.7592 ± 0.0009 Å
• c: 14.2252 ± 0.0013 Å
• α: 90°
• β: 98.868 ± 0.002°
• γ: 90°
• Cell volume: 1414.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1916
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No