Information card for entry 7102336

Structure parameters

• Formula: C27 H29 N3 O10 S2
• Calculated formula: C27 H29 N3 O10 S2
• Title of publication: The unprecedented ring transformation from thiazoline-spiro-thiophene to thieno[2,3-b]pyrazine involved in the reaction of 2-thiocarbamoyl thiazolium salts with dimethyl acetylenedicarboxylate.
• Authors of publication: Ma, Yang Guang; Cheng, Ying
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 47
• Pages of publication: 5087 - 5089
• a: 15.1455 ± 0.0012 Å
• b: 12.53 ± 0.001 Å
• c: 15.4095 ± 0.0012 Å
• α: 90°
• β: 92.18 ± 0.005°
• γ: 90°
• Cell volume: 2922.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No