Information card for entry 4033660

Structure parameters

• Formula: C14 H16 Cl N O4
• Calculated formula: C14 H16 Cl N O4
• SMILES: Clc1ccc(cc1)N/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: 7.4216 ± 0.0003 Å
• b: 21.0246 ± 0.0009 Å
• c: 18.741 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2924.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No