Information card for entry 1504117

Structure parameters

• Formula: C20 H16 N2 O4 S2
• Calculated formula: C20 H16 N2 O4 S2
• SMILES: S1C(OC(=C1C(=O)OCC)c1ccccc1)=NC(=S)NC(=O)c1ccccc1
• Title of publication: Acyl-isothiocyanates as efficient thiocyanate transfer reagents.
• Authors of publication: Palsuledesai, Charuta C.; Murru, Siva; Sahoo, Santosh K.; Patel, Bhisma K.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3382 - 3385
• a: 32.3486 ± 0.0011 Å
• b: 7.7362 ± 0.0003 Å
• c: 18.9463 ± 0.0007 Å
• α: 90°
• β: 124.921 ± 0.002°
• γ: 90°
• Cell volume: 3887.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No