Information card for entry 7216206

Structure parameters

• Formula: C74 H71 N21 O16 S4
• Calculated formula: C74 H71 N21 O16 S4
• 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: 6.9103 ± 0.0001 Å
• b: 22.1444 ± 0.0005 Å
• c: 25.1813 ± 0.0005 Å
• α: 90°
• β: 97.068 ± 0.001°
• γ: 90°
• Cell volume: 3824.07 ± 0.13 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: 0.1322
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No