Information card for entry 7152588

Structure parameters

• Formula: C6 H11 I N O2
• Calculated formula: C6 H10 I N O2.25
• SMILES: C([C@H]([C@H]1CCC(=O)N1)O)I.O
• Title of publication: Diastereoselective construction of syn-α-oxyamines via three-component α-oxyaldehyde-dibenzylamine-alkyne coupling reaction: application in the synthesis of (+)-β-conhydrine and its analogues.
• Authors of publication: Deshmukh, Sharad Chandrakant; Roy, Arundhati; Talukdar, Pinaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 37
• Pages of publication: 7536 - 7544
• a: 24.717 ± 0.002 Å
• b: 4.8349 ± 0.0004 Å
• c: 15.6744 ± 0.0013 Å
• α: 90°
• β: 113.833 ± 0.002°
• γ: 90°
• Cell volume: 1713.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No