Information card for entry 7061329

Structure parameters

• Chemical name: 1-(2,3-Diphenyl-1H-indol-7-yl)-3-phenoxypropan-2-yl acetate
• Formula: C31 H27 N O3
• Calculated formula: C31 H27 N O3
• SMILES: [nH]1c(c(c2cccc(c12)CC(OC(=O)C)COc1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Rhodium-catalyzed cascade C–H activation/annulation/1,6-acyl migration: direct construction of free N–H indoles under mild conditions
• Authors of publication: Thombal, Raju S.; Aslam, Mohammad; Mohandoss, Sonaimuthu; Lee, Yong Rok
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 6126 - 6133
• a: 10.3312 ± 0.0006 Å
• b: 11.7235 ± 0.0006 Å
• c: 11.9422 ± 0.0006 Å
• α: 99.9553 ± 0.0018°
• β: 105.458 ± 0.0019°
• γ: 97.7123 ± 0.0019°
• Cell volume: 1348.12 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0911
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No