Information card for entry 4033141

Structure parameters

• Formula: C15 H23 Cl3 N2 O3
• Calculated formula: C15 H23 Cl3 N2 O3
• SMILES: CC(C)(C)OC(=O)N1[C@@H](C)C[C@](CC1)(C=C)NC(=O)C(Cl)(Cl)Cl
• Title of publication: Spiropiperidine Sultam and Lactam Templates: Diastereoselective Overman Rearrangement and Metathesis followed by NH Arylation.
• Authors of publication: Martinez-Alsina, Luis A; Murray, John C.; Buzon, Leanne M.; Bundesmann, Mark W.; Young, Joseph M.; O'Neill, Brian T
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12246 - 12256
• a: 11.6324 ± 0.0006 Å
• b: 26.0858 ± 0.0014 Å
• c: 6.4645 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1961.59 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.2256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No