Information card for entry 7154604

Structure parameters

• Formula: C22 H35 N O2
• Calculated formula: C22 H35 N O2
• SMILES: O1[C@](c2ccccc2)(C)CCN(C([C@H]2[C@H](O)C[C@@H](CC2)C)(C)C)CC1
• 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: 6.517 ± 0.003 Å
• b: 12.303 ± 0.005 Å
• c: 12.943 ± 0.005 Å
• α: 90°
• β: 100.402 ± 0.007°
• γ: 90°
• Cell volume: 1020.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No