Information card for entry 7218926

Structure parameters

• Chemical name: 2E)-3-[(4-chlorophenyl)amino]-2-(ethoxycarbonyl)prop-2-enoic acid
• Formula: C12 H12 Cl N O4
• Calculated formula: C12 H12 Cl N O4
• SMILES: Clc1ccc(N/C=C(C(=O)O)/C(=O)OCC)cc1
• Title of publication: Invariant and variable intermolecular interactions in functionalized malonic acid half-esters: X-ray, Hirshfeld surface and PIXEL energy analyses
• Authors of publication: Venkatesan, Perumal; Thamotharan, Subbiah; Kumar, Rajendran Ganesh; Ilangovan, Andivelu
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 904
• a: 7.0837 ± 0.0002 Å
• b: 7.4404 ± 0.0002 Å
• c: 12.4791 ± 0.0004 Å
• α: 92.127 ± 0.002°
• β: 105.123 ± 0.002°
• γ: 97.607 ± 0.002°
• Cell volume: 627.59 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No