Information card for entry 2019763

Structure parameters

• Chemical name: Ethyl (4<i>RS</i>)-4-(4-benzyloxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C21 H22 N2 O3 S
• Calculated formula: C21 H22 N2 O3 S
• SMILES: N1C(=S)NC(C(=C1C)C(=O)OCC)c1ccc(cc1)OCc1ccccc1
• 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: 11.0094 ± 0.0004 Å
• b: 12.7915 ± 0.0005 Å
• c: 14.5418 ± 0.0005 Å
• α: 85.567 ± 0.002°
• β: 83.815 ± 0.002°
• γ: 69.15 ± 0.002°
• Cell volume: 1900.96 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0516
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes