Information card for entry 2233934

Structure parameters

• Chemical name: (7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
• Formula: C16 H16 Cl N O2 S2
• Calculated formula: C16 H16 Cl N O2 S2
• SMILES: S(Cc1cc(=O)oc2c1ccc(Cl)c2)C(=S)N1CCCCC1
• Title of publication: (7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
• Authors of publication: Kumar, K. Mahesh; Kour, Dalbir; Kapoor, Kamini; Mahabaleshwaraiah, N. M.; Kotresh, O.; Gupta, Vivek K.; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o878 - o879
• a: 4.9427 ± 0.0003 Å
• b: 11.501 ± 0.0006 Å
• c: 14.0006 ± 0.0008 Å
• α: 90°
• β: 90.271 ± 0.006°
• γ: 90°
• Cell volume: 795.87 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes