Information card for entry 2236226

Structure parameters

• Chemical name: 3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-one
• Formula: C8 H10 Cl N3 O2 S
• Calculated formula: C8 H10 Cl N3 O2 S
• SMILES: s1c(CN2COCN(C2=O)C)cnc1Cl
• Title of publication: 3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-one
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Shripanavar, Chetan S.; Banerjee, Kaushik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3109
• a: 4.6141 ± 0.0002 Å
• b: 11.7335 ± 0.0004 Å
• c: 20.146 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1090.7 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes