Information card for entry 4033661

Structure parameters

• Formula: C11 H13 O2 S
• Calculated formula: C11 H13 O2 S
• Title of publication: Exploration of the Differences Between Amine and Thiolate Addition to Acetylenedicarboxylates.
• Authors of publication: Crumbie, Robyn L.; Chalmers, Gareth; Bhadbhade, Mohan; Griffith, Renate
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 11.9821 ± 0.0008 Å
• b: 14.3947 ± 0.0012 Å
• c: 6.1287 ± 0.0004 Å
• α: 90°
• β: 100.021 ± 0.004°
• γ: 90°
• Cell volume: 1040.94 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.98 K
• Number of distinct elements: 4
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No