Information card for entry 7226772

Structure parameters

• Chemical name: Piroxicam
• Formula: C15 H13 N3 O4 S
• Calculated formula: C15 H13 N3 O4 S
• SMILES: S1(=O)(=O)N(C(=C(O)c2ccccc12)C(=O)Nc1ncccc1)C
• Title of publication: A comparison of the experimental and theoretical charge density distributions in two polymorphic modifications of piroxicam.
• Authors of publication: Lai, Felcia; Du, Jonathan J.; Williams, Peter A.; Váradi, Linda; Baker, Daniel; Groundwater, Paul W.; Overgaard, Jacob; Platts, James A.; Hibbs, David E.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 41
• Pages of publication: 28802 - 28818
• a: 7.034 Å
• b: 14.9894 ± 0.0001 Å
• c: 13.8939 ± 0.0001 Å
• α: 90°
• β: 96.387 ± 0.001°
• γ: 90°
• Cell volume: 1455.82 ± 0.015 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No