Information card for entry 7154605

Structure parameters

• Formula: C22 H32 Cl N O2
• Calculated formula: C22 H32 Cl N O2
• SMILES: Cl[C@H]([C@]1(OC[C@@H]2O[C@H]3[C@H](C(N2C1)(C)C)CC[C@H](C3)C)C)c1ccccc1
• 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: 8.8571 ± 0.0008 Å
• b: 15.0597 ± 0.0014 Å
• c: 15.5921 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No