Information card for entry 7246190

Structure parameters

• Formula: C23 H28 N8 O7
• Calculated formula: C23 H28 N8 O7
• SMILES: c1(c(nc([nH+]c1)N)N)Cc1cc(c(c(c1)OC)OC)OC.C1(=O)N(c2c(C(=O)N1C)n(cn2)CC(=O)[O-])C
• Title of publication: Novel salts and cocrystals of the antifolate drug trimethoprim and their role in the enhancement of solubility and dissolution
• Authors of publication: Surampudi, Anuja Venkata Sai Durga; Ramakrishna, Sistla; Pallavi, Alegete; Balasubramanian, Sridhar
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1220 - 1231
• a: 7.9637 ± 0.0002 Å
• b: 9.4953 ± 0.0002 Å
• c: 17.6571 ± 0.0004 Å
• α: 104.23 ± 0.0006°
• β: 95.441 ± 0.0007°
• γ: 97.9255 ± 0.0007°
• Cell volume: 1270.29 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No