Information card for entry 7216207

Structure parameters

• Formula: C19 H19 N5 O4 S
• Calculated formula: C19 H19 N5 O4 S
• SMILES: S1(=O)(=O)N(C(=C([O-])c2c1cccc2)C(=O)Nc1ncccc1)C.[nH]1c([nH+]cc1)C
• Title of publication: Intermolecular hydrogen transfer and solubility tuning in multi-component molecular crystals of the API piroxicam
• Authors of publication: Thomas, Lynne H.; Klapwijk, Anneke R.; Wales, Craig; Wilson, Chick C.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5924
• a: 10.9928 ± 0.0008 Å
• b: 15.3135 ± 0.0015 Å
• c: 12.551 ± 0.001 Å
• α: 90°
• β: 112.039 ± 0.004°
• γ: 90°
• Cell volume: 1958.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No