Information card for entry 7214701

Structure parameters

• Common name: 1:1 cocrystal of ethenzamide and 2-chloro-4-nitrobenzoic acid
• Chemical name: 1:1 cocrystal of ethenzamide and 2-chloro-4-nitrobenzoic acid
• Formula: C16 H15 Cl N2 O6
• Calculated formula: C16 H15 Cl N2 O6
• SMILES: Clc1c(ccc(c1)N(=O)=O)C(=O)O.O=C(N)c1ccccc1OCC
• Title of publication: Pharmaceutical cocrystals of ethenzamide: structural, solubility and dissolution studies
• Authors of publication: Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8515
• a: 7.7402 ± 0.0015 Å
• b: 8.3181 ± 0.0017 Å
• c: 13.216 ± 0.003 Å
• α: 76.02 ± 0.03°
• β: 79.85 ± 0.03°
• γ: 84.69 ± 0.03°
• Cell volume: 811.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No