Information card for entry 2236299

Structure parameters

• Chemical name: (3-Oxo-3<i>H</i>-benzo[<i>f</i>]chromen-1-yl)methyl piperidine-1-carbodithioate
• Formula: C20 H19 N O2 S2
• Calculated formula: C20 H19 N O2 S2
• SMILES: S(Cc1cc(=O)oc2c1c1c(cc2)cccc1)C(=S)N1CCCCC1
• Title of publication: (3-Oxo-3<i>H</i>-benzo[<i>f</i>]chromen-1-yl)methyl piperidine-1-carbodithioate
• Authors of publication: Kotresh, O.; Kumar, K. Mahesh; Mahabaleshwaraiah, N. M.; Arunkashi, H. K.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3167
• a: 12.4508 ± 0.0003 Å
• b: 10.1924 ± 0.0003 Å
• c: 14.0188 ± 0.0004 Å
• α: 90°
• β: 100.953 ± 0.002°
• γ: 90°
• Cell volume: 1746.63 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes