Information card for entry 4033508

Structure parameters

• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• SMILES: [C@H]12N(CC[C@]3(C1)c1c(C(=O)N2OC)cccc1OC3)Cc1ccccc1.[C@@H]12N(CC[C@@]3(C1)c1c(C(=O)N2OC)cccc1OC3)Cc1ccccc1
• Title of publication: Rhodium(III)-Catalyzed Synthesis of Spiropiperidine Derivatives via C-H Activation.
• Authors of publication: Peneau, Augustin; Retailleau, Pascal; Guillou, Catherine; Chabaud, Laurent
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2324 - 2340
• a: 19.3193 ± 0.0014 Å
• b: 5.7445 ± 0.0004 Å
• c: 17.458 ± 0.0012 Å
• α: 90°
• β: 109.594 ± 0.006°
• γ: 90°
• Cell volume: 1825.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No