Information card for entry 2225825

Structure parameters

• Common name: 1-[4-(Dimethylamino)benzoyl]-4-(ethoxycarbonyl)thiosemicarbazide
• Chemical name: Ethyl <i>N</i>-{2-[4-(dimethylamino)benzoyl]hydrazinethiocarbonyl}carbamate
• Formula: C13 H18 N4 O3 S
• Calculated formula: C13 H18 N4 O3 S
• SMILES: S=C(NC(=O)OCC)NNC(=O)c1ccc(N(C)C)cc1
• Title of publication: 4-Carbethoxy-1-[4-(<i>N</i>,<i>N</i>-dimethylamino)benzoyl]thiosemicarbazide
• Authors of publication: Bera, Hriday; Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Chui, Wai Keung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1241
• a: 7.876 ± 0.004 Å
• b: 8.184 ± 0.004 Å
• c: 12.086 ± 0.006 Å
• α: 82.29 ± 0.012°
• β: 74.769 ± 0.011°
• γ: 84.469 ± 0.011°
• Cell volume: 743.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0976
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes