Information card for entry 7216204

Structure parameters

• Formula: C18 H18 N5 O4.5 S
• Calculated formula: C18 H18 N5 O4.5 S
• SMILES: O.S1(=O)(=O)N(C(=C([O-])c2ccccc12)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: 6.8019 ± 0.0004 Å
• b: 14.4384 ± 0.0008 Å
• c: 19.8727 ± 0.0012 Å
• α: 90.46 ± 0.002°
• β: 99.276 ± 0.002°
• γ: 101.46 ± 0.002°
• Cell volume: 1886.13 ± 0.19 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: 0.1543
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No