Information card for entry 7201071

Structure parameters

• Common name: Form I of 1:1 cocrystal of ethenzamide and gentisic acid
• Chemical name: Form I of 1:1 cocrystal of ethenzamide and gentisic acid
• Formula: C16 H17 N O6
• Calculated formula: C16 H17 N O6
• SMILES: Oc1cc(C(=O)O)c(O)cc1.O(c1c(cccc1)C(=O)N)CC
• 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: 8.0485 ± 0.0016 Å
• b: 9.1139 ± 0.0018 Å
• c: 22.607 ± 0.005 Å
• α: 94.13 ± 0.03°
• β: 91.52 ± 0.03°
• γ: 113.94 ± 0.03°
• Cell volume: 1508.9 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No