Information card for entry 7226069

Structure parameters

• Formula: C15 H16 N O P S3
• Calculated formula: C15 H16 N O P S3
• SMILES: S=P1(SC(=S)c2n1c(c(c2C)C)C)c1ccc(OC)cc1
• Title of publication: Thionation reactions of 2-pyrrole carboxylates
• Authors of publication: Groves, Brandon R.; Smithen, Deborah A.; Cameron, T. Stanley; Thompson, Alison
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 74
• Pages of publication: 69691
• a: 7.4515 ± 0.0015 Å
• b: 11.579 ± 0.002 Å
• c: 19.631 ± 0.003 Å
• α: 90°
• β: 97.168 ± 0.006°
• γ: 90°
• Cell volume: 1680.5 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0292
• Weighted residual factors for all reflections included in the refinement: 0.0357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No