Information card for entry 7216205

Structure parameters

• Formula: C20 H20 N6 O4 S
• Calculated formula: C20 H20 N6 O4 S
• SMILES: N#CC.S1(=O)(=O)N(C(=C([O-])c2c1cccc2)C(=O)Nc1ncccc1)C.[nH]1cc[nH+]c1
• 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: 8.151 ± 0.0005 Å
• b: 26.5997 ± 0.0017 Å
• c: 10.1579 ± 0.0007 Å
• α: 90°
• β: 113.394 ± 0.003°
• γ: 90°
• Cell volume: 2021.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No