Information card for entry 2006150

Structure parameters

• Chemical name: 1:1:1 methanol . [2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine] . [4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzene-sulfonamide]
• Formula: C27 H36 N8 O6 S
• Calculated formula: C27 H36 N8 O6 S
• SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C.COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC.CO
• Title of publication: Methanol Solvate of the 1:1 Molecular Complex of Trimethoprim and Sulfadimidine
• Authors of publication: Bettinetti, Giampiero; Sardone, Nicola
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 594 - 597
• a: 7.812 ± 0.001 Å
• b: 12 ± 0.001 Å
• c: 17.161 ± 0.001 Å
• α: 78.92 ± 0.02°
• β: 84.32 ± 0.02°
• γ: 72.23 ± 0.02°
• Cell volume: 1502 ± 0.3 ų
• Cell temperature: 293 ± 3 K
• Ambient diffraction temperature: 293 ± 3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for significantly intense reflections: 0.632
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No