Information card for entry 7208572

Structure parameters

• Formula: C19 H17 N3 O7
• Calculated formula: C19 H17 N3 O7
• SMILES: N(c1[nH]c2cc(ccc2[nH+]1)C(=O)c1ccccc1)C(=O)OC.[O-]C(=O)C(=O)OC
• Title of publication: Crystal engineering approach to improve the solubility of mebendazole
• Authors of publication: Chen, Jia-Mei; Wang, Zi-Zhou; Wu, Chuan-Bin; Li, Song; Lu, Tong-Bu
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 6221
• a: 4.4592 ± 0.0005 Å
• b: 15.3668 ± 0.0011 Å
• c: 13.3336 ± 0.0012 Å
• α: 90°
• β: 90.602 ± 0.008°
• γ: 90°
• Cell volume: 913.62 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No