Information card for entry 4022190

Structure parameters

• Formula: C10 H13 Cl N4 O3
• Calculated formula: C10 H13 Cl N4 O3
• SMILES: c12c(C(=O)NC)c(=O)n(CCCl)c(=O)n2CCN1
• Title of publication: Substituted 2-Methylene-1,3-oxazolidines, -1,3-thiazolidines, -1,3-benzothiazines, -1,3-oxazines, and Substituted Imidazopyrimidinediones from Cl(CH~2~)~n~NCO and Cl(CH~2~)~n~NCS and Active Methylene Compound
• Authors of publication: Ahmad Basheer; Zvi Rappoport
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9743 - 9750
• a: 4.9308 ± 0.0004 Å
• b: 9.6974 ± 0.0009 Å
• c: 13.0845 ± 0.0012 Å
• α: 69.191 ± 0.001°
• β: 84.771 ± 0.002°
• γ: 87.873 ± 0.002°
• Cell volume: 582.4 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No