Information card for entry 4128906

Structure parameters

• Formula: C16 H15 I N2 O4
• Calculated formula: C16 H15 I N2 O4
• SMILES: Ic1ccc2NC(=O)[C@]3(OC(C)C)[C@H]4C(=O)NC(=O)[C@H]4[C@@H]3c2c1
• Title of publication: Enantioselective Intermolecular Excited-State Photoreactions Using a Chiral Ir Triplet Sensitizer: Separating Association from Energy Transfer in Asymmetric Photocatalysis.
• Authors of publication: Zheng, Jian; Swords, Wesley B.; Jung, Hoimin; Skubi, Kazimer L.; Kidd, Jesse B.; Meyer, Gerald J.; Baik, Mu-Hyun; Yoon, Tehshik P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 34
• Pages of publication: 13625 - 13634
• a: 9.094 ± 0.003 Å
• b: 7.248 ± 0.002 Å
• c: 11.749 ± 0.003 Å
• α: 90°
• β: 96.62 ± 0.02°
• γ: 90°
• Cell volume: 769.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No