Information card for entry 2237317

Structure parameters

• Chemical name: (6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate
• Formula: C16 H17 N O4 S2
• Calculated formula: C16 H17 N O4 S2
• SMILES: S(Cc1cc(=O)oc2c1cc(OC)cc2)C(=S)N1CCOCC1
• Title of publication: (6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate
• Authors of publication: Devarajegowda, H. C.; Kumar, K. Mahesh; Seenivasa, S.; Arunkashi, H. K.; Kotresh, O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o192
• a: 7.0026 ± 0.0005 Å
• b: 7.9939 ± 0.0006 Å
• c: 14.8033 ± 0.0011 Å
• α: 75.433 ± 0.004°
• β: 86.642 ± 0.004°
• γ: 78.355 ± 0.004°
• Cell volume: 785.49 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes