Information card for entry 7229952

Structure parameters

• Formula: C17 H18 N4 O3 S
• Calculated formula: C17 H18 N4 O3 S
• SMILES: s1c2ccccc2cc1C(C)N(O)C(=O)N.O=C(c1ccncc1)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: 10.2301 ± 0.0019 Å
• b: 10.609 ± 0.002 Å
• c: 17.283 ± 0.003 Å
• α: 75.429 ± 0.015°
• β: 74.117 ± 0.015°
• γ: 79.223 ± 0.016°
• Cell volume: 1732 ± 0.6 ų
• Cell temperature: 213.5 ± 0.1 K
• Ambient diffraction temperature: 213.5 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1749
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No