Information card for entry 4022188

Structure parameters

• Formula: C9 H13 N O4
• Calculated formula: C9 H13 N O4
• SMILES: C1(=C(\C(=O)C)C(=O)OCC)\NCCO1
• 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: 5.241 ± 0.004 Å
• b: 7.604 ± 0.006 Å
• c: 24.455 ± 0.018 Å
• α: 90°
• β: 95.713 ± 0.013°
• γ: 90°
• Cell volume: 969.8 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.214
• Residual factor for significantly intense reflections: 0.1329
• Weighted residual factors for significantly intense reflections: 0.4277
• Weighted residual factors for all reflections included in the refinement: 0.4489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.329
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No