Information card for entry 1543260

Structure parameters

• Formula: C12 H11 N O2 S2
• Calculated formula: C12 H11 N O2 S2
• SMILES: s1c(SCC)cc(c2cc3c(OCO3)cc2)n1
• Title of publication: Metal- and Catalyst-Free, Formal [4 + 1] Annulation via Tandem C═O/C═S Functionalization: One-Pot Access to 3,5-Disubstituted/Annulated Isothiazoles.
• Authors of publication: Shukla, Gaurav; Srivastava, Abhijeet; Singh, Maya Shankar
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2451 - 2454
• a: 6.6545 ± 0.0009 Å
• b: 7.7124 ± 0.001 Å
• c: 12.1476 ± 0.0016 Å
• α: 87.201 ± 0.003°
• β: 88.293 ± 0.003°
• γ: 71.09 ± 0.003°
• Cell volume: 589.03 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No