Information card for entry 7212727

Structure parameters

• Common name: Form II of ethenzamide and ethylmalonic acid cocrystal
• Chemical name: Form II of ethenzamide and ethylmalonic acid cocrystal
• Formula: C14 H19 N O6
• Calculated formula: C14 H19 N O6
• SMILES: O=C(O)C(C(=O)O)CC.O(c1c(C(=O)N)cccc1)CC
• Title of publication: Conformational and enantiotropic polymorphism of a 1 : 1 cocrystal involving ethenzamide and ethylmalonic acid
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3691
• a: 14.501 ± 0.003 Å
• b: 7.6438 ± 0.0015 Å
• c: 14.323 ± 0.003 Å
• α: 90°
• β: 108.45 ± 0.03°
• γ: 90°
• Cell volume: 1506 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.1071
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.2345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No