Information card for entry 4033704

Structure parameters

• Formula: C21 H22 Cl0 N2 O3 S
• Calculated formula: C21 H22 N2 O3 S
• SMILES: S1/C(N(c2c1cccc2)CCC(=O)OC(C)(C)C)=N\C(=O)c1ccccc1
• Title of publication: On Water: Metal-Free Synthesis of Highly Functionalized Benzothiazolylidene from ortho-Haloanilines.
• Authors of publication: Saini, Kapil Mohan; Saunthwal, Rakesh K.; Kumar, Shiv; Verma, Akhilesh K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2689 - 2698
• a: 6.5932 ± 0.0003 Å
• b: 12.0844 ± 0.0003 Å
• c: 24.7934 ± 0.0009 Å
• α: 90°
• β: 97.03 ± 0.003°
• γ: 90°
• Cell volume: 1960.56 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No