Information card for entry 2206170

Structure parameters

• Formula: C13 H21 N S2
• Calculated formula: C13 H21 N S2
• SMILES: S(C)C(=S)C1=C(NC2CCCCC2)CCC1
• Title of publication: Methyl 2-(cyclohexylamino)cyclopent-1-ene-1-dithiocarboxylate
• Authors of publication: Muller, Alfred; Otto, Stefanus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2198 - o2199
• a: 19.9786 ± 0.0017 Å
• b: 5.355 ± 0.0004 Å
• c: 13.5855 ± 0.0012 Å
• α: 90°
• β: 107.507 ± 0.002°
• γ: 90°
• Cell volume: 1386.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes