Information card for entry 4033659

Structure parameters

• Formula: C15 H17 Cl O4 S
• Calculated formula: C15 H17 Cl O4 S
• SMILES: Clc1ccc(cc1)CS/C(=C\C(=O)OCC)C(=O)OCC
• 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: 11.662 ± 0.012 Å
• b: 5.317 ± 0.004 Å
• c: 26 ± 0.03 Å
• α: 90°
• β: 100.8 ± 0.03°
• γ: 90°
• Cell volume: 1584 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.08
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No