Information card for entry 2231269

Structure parameters

• Chemical name: Ethyl 2-[(carbamothioylamino)imino]propanoate
• Formula: C6 H11 N3 O2 S
• Calculated formula: C6 H11 N3 O2 S
• SMILES: S=C(N/N=C(C(=O)OCC)\C)N
• Title of publication: Ethyl 2-[(carbamothioylamino)imino]propanoate
• Authors of publication: Corrêa, Charlane C.; Graúdo, José Eugênio J.C.; de Oliveira, Luiz Fernando C.; de Almeida, Mauro V.; Diniz, Renata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1967 - o1968
• a: 16.682 ± 0.003 Å
• b: 7.2558 ± 0.0015 Å
• c: 17.317 ± 0.004 Å
• α: 90°
• β: 116.63 ± 0.03°
• γ: 90°
• Cell volume: 1873.7 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes