Information card for entry 2221018

Structure parameters

• Chemical name: 2-Hydroxyethyl 2-(2,4-dichloroanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
• Formula: C17 H19 Cl2 N O2 S2
• Calculated formula: C17 H19 Cl2 N O2 S2
• SMILES: Clc1c(NC2=C(C(=O)CC(C2)(C)C)C(=S)SCCO)ccc(Cl)c1
• Title of publication: 2-Hydroxyethyl 2-(2,4-dichloroanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
• Authors of publication: El Ashry, El Sayed H.; Amer, Mohammed R.; Shah, M. Raza; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o602
• a: 11.731 ± 0.0002 Å
• b: 14.0903 ± 0.0002 Å
• c: 12.0416 ± 0.0002 Å
• α: 90°
• β: 111.245 ± 0.001°
• γ: 90°
• Cell volume: 1855.13 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes