Information card for entry 2237225

Structure parameters

• Chemical name: 1,3-Diethyl-2-sulfanylidene-5-(2,4,5-trimethoxybenzylidene)-1,3-diazinane-4,6-dione
• Formula: C18 H22 N2 O5 S
• Calculated formula: C18 H22 N2 O5 S
• SMILES: S=C1N(C(=O)C(=C\c2c(OC)cc(OC)c(OC)c2)\C(=O)N1CC)CC
• Title of publication: 1,3-Diethyl-2-sulfanylidene-5-(2,4,5-trimethoxybenzylidene)-1,3-diazinane-4,6-dione
• Authors of publication: Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Zia-ur-Rehman, Muhammad; Sobahi, Tariq R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o49
• a: 7.9711 ± 0.0001 Å
• b: 17.4106 ± 0.0003 Å
• c: 13.5265 ± 0.0002 Å
• α: 90°
• β: 99.237 ± 0.002°
• γ: 90°
• Cell volume: 1852.89 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes