Information card for entry 7208573

Structure parameters

• Formula: C20 H17 N3 O7
• Calculated formula: C20 H17 N3 O7
• SMILES: c12cc(ccc1[nH]c([nH+]2)NC(=O)OC)C(=O)c1ccccc1.C(=O)(/C=C\C(=O)[O-])O
• 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: 8.3845 ± 0.0003 Å
• b: 8.9098 ± 0.0004 Å
• c: 13.2841 ± 0.0007 Å
• α: 83.81 ± 0.004°
• β: 80.223 ± 0.004°
• γ: 84.612 ± 0.003°
• Cell volume: 969.37 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No