Information card for entry 7224732

Structure parameters

• Formula: C9 H9 N3 O2 S2
• Calculated formula: C9 H9 N3 O2 S2
• SMILES: S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1
• Title of publication: Experimental electron densities of neutral and zwitterionic forms of the drug piroxicam
• Authors of publication: Shi, X.; El Hassan, N.; Ikni, A.; Li, W.; Guiblin, N.; Spasojević de-Biré, A.; Ghermani, N. E.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 3289
• a: 15.488 ± 0.005 Å
• b: 8.481 ± 0.005 Å
• c: 17.387 ± 0.005 Å
• α: 90°
• β: 112.763 ± 0.005°
• γ: 90°
• Cell volume: 2106 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections included in the refinement: 0.0323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.474
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No