Information card for entry 4516829

Structure parameters

• Formula: C16 H16 Cl N O2 S
• Calculated formula: C16 H16 Cl N O2 S
• SMILES: C12=C(CC(CC1=O)C(C)C)OC(=Nc1ccc(cc1)Cl)S2
• Title of publication: Synthesis of 2-Arylimino-6,7-dihydrobenzo[<i>d</i>][1,3]oxathiol-4(5<i>H</i>)-ones via Rh₂(OAc)₄-Catalyzed Reactions of Cyclic 2-Diazo-1,3-diketones with Aryl Isothiocyanates.
• Authors of publication: He, Xinwei; Zhou, Yao; Shang, Yongjia; Yang, Cheng; Zuo, Youpeng
• Journal of publication: ACS omega
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 1277 - 1283
• a: 14.4182 ± 0.0018 Å
• b: 6.3712 ± 0.0008 Å
• c: 17.213 ± 0.002 Å
• α: 90°
• β: 90.972 ± 0.001°
• γ: 90°
• Cell volume: 1581 ± 0.3 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: 0.0445
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No