Information card for entry 2004315

Structure parameters

• Formula: C13 H15 Cl N2 O2 S
• Calculated formula: C13 H15 Cl N2 O2 S
• SMILES: Clc1ccc(S[C@@H]2N(C(=O)[C@H](N(C2=O)C)C)C)cc1.Clc1ccc(S[C@H]2N(C(=O)[C@@H](N(C2=O)C)C)C)cc1
• Title of publication: <i>trans</i>-3-(<i>p</i>-Chlorophenylthio)-1,4,6-trimethylpiperazine-2,5-dione
• Authors of publication: Chai, C. L. L.; Hockless, D. C. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2579 - 2581
• a: 10.55 ± 0.001 Å
• b: 9.071 ± 0.002 Å
• c: 15.146 ± 0.002 Å
• α: 90°
• β: 103.37 ± 0.01°
• γ: 90°
• Cell volume: 1410.2 ± 0.4 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for significantly intense reflections: 2.99
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No