Information card for entry 2234656

Structure parameters

• Chemical name: (6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl pyrrolidine-1-carbodithioate
• Formula: C16 H17 N O3 S2
• Calculated formula: C16 H17 N O3 S2
• SMILES: S(Cc1c2cc(OC)ccc2oc(=O)c1)C(=S)N1CCCC1
• Title of publication: (6-Methoxy-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: 5
• Pages of publication: o1566
• a: 6.7223 ± 0.0002 Å
• b: 8.0369 ± 0.0002 Å
• c: 15.4101 ± 0.0005 Å
• α: 75.32 ± 0.002°
• β: 88.482 ± 0.001°
• γ: 78.842 ± 0.001°
• Cell volume: 789.93 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes