Information card for entry 2230019

Structure parameters

• Chemical name: Ethyl (2<i>E</i>)-2-(2<i>H</i>-1,3-benzodioxol-5-ylmethylidene)-4-chloro-3- oxobutanoate
• Formula: C14 H13 Cl O5
• Calculated formula: C14 H13 Cl O5
• SMILES: ClCC(=O)C(=C\c1ccc2OCOc2c1)/C(=O)OCC
• Title of publication: Ethyl (2<i>E</i>)-2-(2<i>H</i>-1,3-benzodioxol-5-ylmethylidene)-4-chloro-3-oxobutanoate
• Authors of publication: Zukerman-Schpector, Julio; Abd Salim, Siti Nadiah; Moran, Paulo J. S.; de Paula, Bruno R. S.; Rodrigues, J. Augusto R.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1044
• a: 4.8042 ± 0.0001 Å
• b: 14.9134 ± 0.0004 Å
• c: 18.4793 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1323.99 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes