Information card for entry 7218339

Structure parameters

• Formula: C13 H18 N6 O2 S
• Calculated formula: C13 H18 N6 O2 S
• SMILES: S=C(N)N/N=C(/C(=N/O)/C)C.n1c2ccccc2ncc1.O
• Title of publication: A pharmaceutical cocrystal with potential anticancer activity
• Authors of publication: Saha, Rajat; Sengupta, Suman; Dey, Sanjoy Kumar; Steele, Ian M.; Bhattacharyya, Arindam; Biswas, Susobhan; Kumar, Sanjay
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 90
• Pages of publication: 49070
• a: 7.345 ± 0.003 Å
• b: 8.053 ± 0.003 Å
• c: 14.531 ± 0.005 Å
• α: 91.821 ± 0.006°
• β: 100.056 ± 0.006°
• γ: 115.273 ± 0.005°
• Cell volume: 759.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0791
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No