Information card for entry 7243660

Structure parameters

• Formula: C28 H31 N7 O6 S
• Calculated formula: C28 H31 N7 O6 S
• SMILES: S(=O)(=O)(c1cc(Nc2[nH+]ccc(n2)N(c2cc3nn(c(c3cc2)C)C)C)ccc1C)N.Oc1ccc(cc1)C(=O)[O-].O
• Title of publication: Salts, solvates and hydrates of the multi-kinase inhibitor drug pazopanib with hydroxybenzoic acids
• Authors of publication: Rai, Sunil K.; Baidya, Debjani; Nangia, Ashwini K.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 35
• Pages of publication: 5994 - 6011
• a: 16.2967 ± 0.0012 Å
• b: 8.5063 ± 0.0005 Å
• c: 21.3502 ± 0.0014 Å
• α: 90°
• β: 108.21 ± 0.002°
• γ: 90°
• Cell volume: 2811.4 ± 0.3 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: 0.1427
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No