Information card for entry 2208687

Structure parameters

• Chemical name: Methyl 3-(2-chloro-5-ethyl-3-pyridinyl)-3-hydroxy-2- methylenepropanoate
• Formula: C12 H14 Cl N O3
• Calculated formula: C12 H14 Cl N O3
• SMILES: c1c(cc(c(Cl)n1)C(C(=C)C(=O)OC)O)CC
• Title of publication: Methyl 3-(2-chloro-5-ethyl-3-pyridyl)-3-hydroxy-2-methylenepropanoate
• Authors of publication: G. Y. S. K. Swamy; K. Ravikumar; P. Narender; V. Jayathirtha Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1612 - o1614
• a: 10.5383 ± 0.0015 Å
• b: 10.9564 ± 0.0016 Å
• c: 11.0465 ± 0.0016 Å
• α: 90°
• β: 107.534 ± 0.002°
• γ: 90°
• Cell volume: 1216.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No