Information card for entry 2234077

Structure parameters

• Chemical name: <i>rac</i>-3-[(3-Chloroanilino)(4-chlorophenyl)methyl]thian-4-one
• Formula: C18 H17 Cl2 N O S
• Calculated formula: C18 H17 Cl2 N O S
• SMILES: C1[C@@H](C(=O)CCS1)[C@@H](c1ccc(cc1)Cl)Nc1cc(ccc1)Cl.C1[C@H](C(=O)CCS1)[C@H](c1ccc(cc1)Cl)Nc1cc(ccc1)Cl
• Title of publication: <i>rac</i>-3-[(3-Chloroanilino)(4-chlorophenyl)methyl]thian-4-one
• Authors of publication: Harms, Klaus; Abaee, M. Saeed; Mojtahedi, Mohammad M.; Mesbah, A. Wahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o646
• a: 11.2611 ± 0.0008 Å
• b: 8.6686 ± 0.0007 Å
• c: 18.0976 ± 0.0012 Å
• α: 90°
• β: 105.266 ± 0.008°
• γ: 90°
• Cell volume: 1704.3 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.64
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes