Information card for entry 7246713

Structure parameters

• Formula: C24 H28 N2 O6
• Calculated formula: C24 H28 N2 O6
• SMILES: O=C(N)c1c(OCC)cccc1.NC(=O)c1c(OCC)cccc1.Oc1cc(O)ccc1
• Title of publication: Evaluation of synthon influence on ethenzamide–polyphenol pharmaceutical cocrystals
• Authors of publication: Acebedo-Martínez, Francisco Javier; Domínguez-Martín, Alicia; Alarcón-Payer, Carolina; Frontera, Antonio; Ibáñez, Ángel; Choquesillo-Lazarte, Duane
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 3150 - 3163
• a: 10.2189 ± 0.0006 Å
• b: 13.8655 ± 0.001 Å
• c: 16.3778 ± 0.001 Å
• α: 90°
• β: 93.473 ± 0.003°
• γ: 90°
• Cell volume: 2316.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No