Information card for entry 7229953

Structure parameters

• Formula: C23 H24 N6 O4 S
• Calculated formula: C23 H24 N6 O4 S
• SMILES: C(=O)(N)N(C(C)c1cc2ccccc2s1)O.C(=O)(c1cccnc1)N.C(=O)(c1cccnc1)N
• Title of publication: Cocrystals of zileuton with enhanced physical stability
• Authors of publication: Chen, Xin; Li, Duanxiu; Luo, Chun; Wang, Jinqiu; Deng, Zongwu; Zhang, Hailu
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 990
• a: 5.1859 ± 0.0007 Å
• b: 43.799 ± 0.005 Å
• c: 10.7366 ± 0.0015 Å
• α: 90°
• β: 104.691 ± 0.012°
• γ: 90°
• Cell volume: 2359 ± 0.5 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• 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: 0.1654
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No