Information card for entry 2006499

Structure parameters

• Chemical name: 5-iodo-6-(n-pentyl)-2-oxazineone
• Formula: C9 H16 I N O2
• Calculated formula: C9 H16 I N O2
• SMILES: CCCCC[C@H]1OC(=O)NC[C@H]1I.CCCCC[C@@H]1OC(=O)NC[C@@H]1I
• 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: 42.768 ± 0.009 Å
• b: 11.338 ± 0.002 Å
• c: 10.123 ± 0.001 Å
• α: 90°
• β: 102.16 ± 0.01°
• γ: 90°
• Cell volume: 4798.5 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 1.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes