Information card for entry 2235291

Structure parameters

• Chemical name: (5,7-Dimethyl-2-oxo-2<i>H</i>-chromen-4-yl)methyl pyrrolidine-1-carbodithioate
• Formula: C17 H19 N O2 S2
• Calculated formula: C17 H19 N O2 S2
• SMILES: S(C(=S)N1CCCC1)Cc1c2c(oc(=O)c1)cc(cc2C)C
• Title of publication: (5,7-Dimethyl-2-oxo-2<i>H</i>-chromen-4-yl)methyl pyrrolidine-1-carbodithioate
• Authors of publication: Mahabaleshwaraiah, N. M.; Kumar, K. Mahesh; Kotresh, O.; Al-eryani, Waleed Fadl Ali; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1584
• a: 13.7023 ± 0.0004 Å
• b: 15.9082 ± 0.0004 Å
• c: 7.5511 ± 0.0002 Å
• α: 90°
• β: 103.358 ± 0.001°
• γ: 90°
• Cell volume: 1601.45 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes