Information card for entry 4034223

Structure parameters

• Formula: C20 H29 N2 O6 Rh S
• Calculated formula: C20 H29 N2 O6 Rh S
• SMILES: [Rh]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(c1c(ccc(c1)N(=O)=O)C(=O)N5OC)[S](C)(C)=O.O
• Title of publication: Rhodium(III)-Catalyzed Redox-Neutral 1,1-Cyclization of N-Methoxy Benzamides with Maleimides via C-H/N-H/N-O Activation: Detailed Mechanistic Investigation.
• Authors of publication: Ramesh, Balu; Tamizmani, Masilamani; Jeganmohan, Masilamani
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4058 - 4071
• a: 8.4313 ± 0.0003 Å
• b: 16.317 ± 0.0007 Å
• c: 17.1584 ± 0.0008 Å
• α: 90°
• β: 101.057 ± 0.002°
• γ: 90°
• Cell volume: 2316.72 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No