Information card for entry 2019764

Structure parameters

• Chemical name: Ethyl (4<i>RS</i>)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate 0.105-hydrate
• Formula: C15 H18.21 N2 O3.105 S
• Calculated formula: C15 H18.21 N2 O3.105 S
• Title of publication: Ethyl (4-benzyloxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate and a redetermination of ethyl (4<i>RS</i>)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate, as its 0.105-hydrate, both at 200K: subtly different hydrogen-bonded ribbons
• Authors of publication: Sarojini, Balladka K.; Yathirajan, Hemmige S.; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 18.1455 ± 0.0006 Å
• b: 7.3171 ± 0.0002 Å
• c: 25.0493 ± 0.0008 Å
• α: 90°
• β: 102.008 ± 0.001°
• γ: 90°
• Cell volume: 3253.08 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes