Information card for entry 7201073

Structure parameters

• Common name: Form III of 1:1 cocrystal of ethenzamide and gentisic acid
• Chemical name: Form III of 1:1 cocrystal of ethenzamide and gentisic acid
• Formula: C16 H17 N O6
• Calculated formula: C16 H17 N O6
• SMILES: O=C(c1c(OCC)cccc1)N.O=C(O)c1cc(O)ccc1O
• Title of publication: Trimorphs of a pharmaceutical cocrystal involving two active pharmaceutical ingredients: potential relevance to combination drugs
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1823
• a: 7.1283 ± 0.0014 Å
• b: 16.242 ± 0.003 Å
• c: 12.904 ± 0.003 Å
• α: 90°
• β: 96.25 ± 0.03°
• γ: 90°
• Cell volume: 1485.1 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No