Information card for entry 2230761

Structure parameters

• Chemical name: Diethyl 2-{4-diethylamino-2-[(dimethylcarbamothioyl)oxy]benzylidene}malonate
• Formula: C21 H30 N2 O5 S
• Calculated formula: C21 H30 N2 O5 S
• SMILES: S=C(Oc1cc(N(CC)CC)ccc1C=C(C(=O)OCC)C(=O)OCC)N(C)C
• Title of publication: Diethyl 2-{4-diethylamino-2-[(dimethylcarbamothioyl)oxy]benzylidene}malonate
• Authors of publication: Sun, Dan; Fan, Xiao-Xing; Yang, Shi-Yao; Zheng, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1854
• a: 14.2704 ± 0.0006 Å
• b: 9.2716 ± 0.0004 Å
• c: 25.9206 ± 0.0008 Å
• α: 90°
• β: 139.588 ± 0.001°
• γ: 90°
• Cell volume: 2223.3 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes