Information card for entry 7157774

Structure parameters

• Formula: C17 H20 Cl N O2
• Calculated formula: C17 H20 Cl N O2
• SMILES: ClC[C@]12O[C@H]3CC(=O)N([C@@]3(CCC1)C2)Cc1ccccc1
• Title of publication: Synthesis of spirocyclic heterocycles from α,β-unsaturated <i>N</i>-acyliminium ions.
• Authors of publication: Thaima, Thanphat; Yazici, Arife; Auranwiwat, Chiramet; Willis, Anthony C.; Wille, Uta; Limtharakul, Thunwadee; Pyne, Stephen G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 259 - 272
• a: 10.4037 ± 0.0001 Å
• b: 10.6504 ± 0.0001 Å
• c: 13.4206 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1487.05 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0341
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No