Information card for entry 7127473

Structure parameters

• Formula: C31 H27 N O4
• Calculated formula: C31 H27 N O4
• SMILES: C1(=C(c2ccc(cc2)OC)Oc2c3c1cccc3c1C(=O)CC(Cc1n2)(C)C)c1ccc(cc1)OC
• Title of publication: Harnessing hypervalent iodonium ylides as carbene precursors: C-H activation of N-methoxybenzamides with a Rh(iii)-catalyst.
• Authors of publication: Mayakrishnan, Sivakalai; Tamizmani, Masilamani; Maheswari, Naryanan Uma
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 98
• Pages of publication: 15462 - 15465
• a: 9.9039 ± 0.0003 Å
• b: 11.0962 ± 0.0003 Å
• c: 11.7769 ± 0.0004 Å
• α: 87.0152 ± 0.0014°
• β: 68.9253 ± 0.0012°
• γ: 88.648 ± 0.0013°
• Cell volume: 1206.01 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No