Information card for entry 7216215

Structure parameters

• Formula: C21 H15 Br2 N3 O8 S
• Calculated formula: C21 H15 Br2 N3 O8 S
• SMILES: O=C(Nc1[nH+]cccc1)C1=C(O)c2c(S(=O)(=O)N1C)cccc2.BrC1=C([O-])C(=O)C(=C(O)C1=O)Br
• 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: 8.8422 ± 0.0017 Å
• b: 13.437 ± 0.002 Å
• c: 19.242 ± 0.004 Å
• α: 90°
• β: 100.518 ± 0.011°
• γ: 90°
• Cell volume: 2247.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No