Information card for entry 2008774

Structure parameters

• Chemical name: 3-Butyl-5-hydroxy-4-iodo-hexahydro-pyrolo[1,2-c][1,3] oxazin-1-one
• Formula: C11 H18 I N O3
• Calculated formula: C11 H18 I N O3
• SMILES: I[C@@H]1[C@H](OC(=O)N2[C@H]1[C@H](O)CC2)CCCC.I[C@H]1[C@@H](OC(=O)N2[C@@H]1[C@@H](O)CC2)CCCC
• Title of publication: 3-Butyl-5-hydroxy-4-iodohexahydropyrrolo[1,2-<i>c</i>][1,3]oxazin-1-one
• Authors of publication: Batey, Robert A.; MacKay, D. Bruce; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1362 - 1363
• a: 20.0869 ± 0.0002 Å
• b: 13.7875 ± 0.0005 Å
• c: 9.4187 ± 0.0006 Å
• α: 90°
• β: 102.672 ± 0.002°
• γ: 90°
• Cell volume: 2544.95 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes