Information card for entry 2234166

Structure parameters

• Common name: Dimethyl <i>DL</i>-2,3-dibenzyl-2,3-diisothiocyanatosuccinate
• Chemical name: Dimethyl 2,3-dibenzyl-2,3-diisothiocyanatobutanedioate
• Formula: C22 H20 N2 O4 S2
• Calculated formula: C22 H20 N2 O4 S2
• SMILES: S=C=N[C@@](C(=O)OC)([C@](N=C=S)(Cc1ccccc1)C(=O)OC)Cc1ccccc1.S=C=N[C@](C(=O)OC)([C@@](N=C=S)(Cc1ccccc1)C(=O)OC)Cc1ccccc1
• Title of publication: Dimethyl <small>DL</small>-2,3-dibenzyl-2,3-diisothiocyanatosuccinate
• Authors of publication: Kalinowska-Tłuścik, Justyna; Cież, Dariusz; Peyrat, Sandrine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1025
• a: 9.1658 ± 0.0001 Å
• b: 19.3999 ± 0.0004 Å
• c: 12.2762 ± 0.0002 Å
• α: 90°
• β: 97.891 ± 0.001°
• γ: 90°
• Cell volume: 2162.23 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes