Information card for entry 2226263

Structure parameters

• Chemical name: Ethyl 2-{3-[(2-chloro-1,3-thiazol-5-yl)methyl]- 4-nitroimino-1,3,5-triazinan-1-yl}acetate
• Formula: C11 H15 Cl N6 O4 S
• Calculated formula: C11 H15 Cl N6 O4 S
• SMILES: C(C(=O)OCC)N1CN/C(=N\N(=O)=O)N(C1)Cc1cnc(Cl)s1
• Title of publication: Ethyl 2-{3-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-nitroimino-1,3,5-triazinan-1-yl}acetate
• Authors of publication: Sun, Chuan-wen; Zhu, Jun; Jin, Jia; Yang, Ding-rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1457 - o1458
• a: 8.5066 ± 0.0006 Å
• b: 9.1114 ± 0.0007 Å
• c: 10.9071 ± 0.0008 Å
• α: 100.488 ± 0.002°
• β: 98.416 ± 0.003°
• γ: 101.281 ± 0.003°
• Cell volume: 800.55 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes