Information card for entry 2221013

Structure parameters

• Chemical name: Benzyl 2-(4-bromoanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
• Formula: C22 H22 Br N O S2
• Calculated formula: C22 H22 Br N O S2
• SMILES: Brc1ccc(NC2=C(C(=O)CC(C2)(C)C)C(=S)SCc2ccccc2)cc1
• Title of publication: Benzyl 2-(4-bromoanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate: first triclinic polymorph
• Authors of publication: El Ashry, El Sayed H.; Amer, Mohammed R.; Raza Shah, Muhammad; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o597
• a: 9.303 ± 0.0003 Å
• b: 9.8099 ± 0.0003 Å
• c: 12.3538 ± 0.0004 Å
• α: 73.464 ± 0.002°
• β: 72.391 ± 0.002°
• γ: 89.916 ± 0.002°
• Cell volume: 1025.73 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes