Information card for entry 4034071

Structure parameters

• Formula: C14 H9 Cl N2 O2 S
• Calculated formula: C14 H9 Cl N2 O2 S
• SMILES: s1c(nc2c1cc(Cl)cc2)c1cc(N(=O)=O)c(cc1)C
• Title of publication: Synthesis of 2-Arylbenzothiazole and 2-Arylthiazole Derivatives via a Ru-Catalyzed <i>meta</i>-Selective C-H Nitration Reaction.
• Authors of publication: Liu, Deming; Luo, Puying; Ge, Junying; Jiang, Zilin; Peng, Yiyuan; Ding, Qiuping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12784 - 12791
• a: 7.4014 ± 0.0005 Å
• b: 7.4304 ± 0.0007 Å
• c: 13.2449 ± 0.0009 Å
• α: 102.731 ± 0.007°
• β: 90.884 ± 0.006°
• γ: 112.838 ± 0.008°
• Cell volume: 650.66 ± 0.1 ų
• Cell temperature: 271.94 ± 0.1 K
• Ambient diffraction temperature: 271.94 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No