Information card for entry 2203500

Structure parameters

• Chemical name: 2-benzyl-6-diethylamino-4-phenyl-2H-1,3,5-thiadiazine-2-carboxylate
• Formula: C22 H25 N3 O2 S
• Calculated formula: C22 H25 N3 O2 S
• SMILES: S1C(=NC(=NC1(C(=O)OC)Cc1ccccc1)c1ccccc1)N(CC)CC
• Title of publication: The antifungal agent methyl 2-benzyl-6-diethylamino-4-phenyl-2<i>H</i>-1,3,5-thiadiazine-2-carboxylate
• Authors of publication: Emilio Rodriguez-Fernandez; Rafael Del-Campo; Julio J. Criado; Jaun L. Manzano; Francisca Sanz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o713 - o715
• a: 25.671 ± 0.005 Å
• b: 9.252 ± 0.002 Å
• c: 18.329 ± 0.004 Å
• α: 90°
• β: 106.27 ± 0.03°
• γ: 90°
• Cell volume: 4178.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.1181
• Weighted residual factors for significantly intense reflections: 0.1084
• Goodness-of-fit parameter for all reflections: 1.148
• Goodness-of-fit parameter for significantly intense reflections: 1.185
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No