Information card for entry 2018751

Structure parameters

• Chemical name: Diethyl 2-[(4-hydroxyanilino)methylidene]malonate
• Formula: C14 H17 N O5
• Calculated formula: C14 H17 N O5
• SMILES: O=C(OCC)C(=CNc1ccc(O)cc1)C(=O)OCC
• Title of publication: Hydrogen bonding due to regioisomerism and its effect on the supramolecular architecture of diethyl 2-[(2/4-hydroxyanilino)methylidene]malonates
• Authors of publication: Ilangovan, Andivelu; Venkatesan, Perumal; Ganesh Kumar, Rajendran
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 70 - 73
• a: 10.997 ± 0.0011 Å
• b: 10.8919 ± 0.0011 Å
• c: 12.3244 ± 0.0012 Å
• α: 90°
• β: 105.206 ± 0.001°
• γ: 90°
• Cell volume: 1424.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No