Information card for entry 2240115

Structure parameters

• Chemical name: 3-({[(Morpholin-4-yl)carbonothioyl]sulfanyl}acetyl)phenyl benzoate
• Formula: C20 H19 N O4 S2
• Calculated formula: C20 H19 N O4 S2
• SMILES: S(C(=S)N1CCOCC1)CC(=O)c1cccc(OC(=O)c2ccccc2)c1
• Title of publication: Crystal structure of 3-({[(morpholin-4-yl)carbonothioyl]sulfanyl}acetyl)phenyl benzoate
• Authors of publication: Ambekar, Sachin P.; Mahesh Kumar, K.; Shirahatti, Arun Kumar M.; Kotresh, O.; Anil Kumar, G. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 400 - 402
• a: 19.5521 ± 0.0007 Å
• b: 5.3649 ± 0.0002 Å
• c: 18.5142 ± 0.0006 Å
• α: 90°
• β: 101.816 ± 0.002°
• γ: 90°
• Cell volume: 1900.9 ± 0.12 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: 0.0595
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes