Information card for entry 7154600

Structure parameters

• Formula: C29 H41 N O2 Se
• Calculated formula: C29 H41 N O2 Se
• SMILES: O[C@H]1[C@H](C(N2CC(O[C@H](c3ccccc3)[C@@H]([Se]c3ccccc3)C2)(C)C)(C)C)CC[C@H](C1)C
• Title of publication: 7-endo selenocyclization reactions on chiral 3-prenyl and 3-cinnamyl-2-hydroxymethylperhydro-1,3-benzoxazine derivatives. A way to enantiopure 1,4-oxazepanes.
• Authors of publication: Nieto, Javier; Andrés, Celia; Pérez-Encabo, Alfonso
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 34
• Pages of publication: 9118 - 9126
• a: 10.412 ± 0.003 Å
• b: 7.85 ± 0.003 Å
• c: 17.427 ± 0.006 Å
• α: 90°
• β: 105.304 ± 0.006°
• γ: 90°
• Cell volume: 1373.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No