Information card for entry 7226678

Structure parameters

• Formula: C19 H17 N5 O4 S2
• Calculated formula: C19 H17 N5 O4 S2
• SMILES: O=n1ccc(c2ccn(=O)cc2)cc1.S1\C(=N/S(=O)(=O)c2ccc(N)cc2)NC=C1
• Title of publication: Pyridine N-oxides as coformers in the development of drug cocrystals
• Authors of publication: Saikia, Basanta; Khatioda, Rajiv; Bora, Pranita; Sarma, Bipul
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 8454
• a: 10.5317 ± 0.0011 Å
• b: 8.5508 ± 0.0008 Å
• c: 21.75 ± 0.002 Å
• α: 90°
• β: 91.055 ± 0.007°
• γ: 90°
• Cell volume: 1958.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1539
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.75
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No