Information card for entry 4124236

Structure parameters

• Formula: C23 H37 N O2 S
• Calculated formula: C23 H37 N O2 S
• SMILES: c1(ccc(cc1)S(=O)(=O)N1CC2(C[C@H]([C@@H]1C)C)CCC(CC2)C(C)(C)C)C.c1(ccc(cc1)S(=O)(=O)N1CC2(C[C@@H]([C@H]1C)C)CCC(CC2)C(C)(C)C)C
• Title of publication: Expedient Access to 2,3-Dihydropyridines from Unsaturated Oximes by Rh(III)-Catalyzed C-H Activation.
• Authors of publication: Romanov-Michailidis, Fedor; Sedillo, Kassandra F.; Neely, Jamie M.; Rovis, Tomislav
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 28
• Pages of publication: 8892 - 8895
• a: 7.0637 ± 0.0014 Å
• b: 10.933 ± 0.002 Å
• c: 15.053 ± 0.003 Å
• α: 104.402 ± 0.007°
• β: 90.537 ± 0.007°
• γ: 96.735 ± 0.007°
• Cell volume: 1117.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No