Information card for entry 2006497

Structure parameters

• Chemical name: 4,4-dimethyl-5-iodo-2-oxazineone
• Formula: C6 H10 I N O2
• Calculated formula: C6 H9 I N O2
• SMILES: IC1COC(=O)NC1(C)C
• Title of publication: Intermediates for the Convenient Synthesis of Bicyclic Aziridinocarbamates
• Authors of publication: Mague, Joel T.; Ensley, Harry E.; Ling, Jing
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1347 - 1350
• a: 6.686 ± 0.003 Å
• b: 11.304 ± 0.009 Å
• c: 6.399 ± 0.002 Å
• α: 95.46 ± 0.04°
• β: 113.56 ± 0.03°
• γ: 83.54 ± 0.05°
• Cell volume: 439.8 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.08
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for significantly intense reflections: 2.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No