Information card for entry 7247839

Structure parameters

• Formula: C28 H40 N6 O6
• Calculated formula: C28 H40 N6 O6
• SMILES: c1cc(ccn1)C(=O)N/N=C(C)\C.C(=O)(CCCCCCCCC(=O)O)O.c1cc(ccn1)C(=O)N/N=C(C)/C
• Title of publication: The design of a series of cocrystals featuring dicarboxylic acid with a modified isoniazid derivative
• Authors of publication: Scheepers, Matthew C.; Lemmerer, Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 268 - 276
• a: 7.9554 ± 0.0004 Å
• b: 13.7715 ± 0.0008 Å
• c: 14.6005 ± 0.0008 Å
• α: 72.874 ± 0.003°
• β: 75.014 ± 0.003°
• γ: 84.453 ± 0.003°
• Cell volume: 1476.32 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No