Information card for entry 4033030

Structure parameters

• Formula: C23 H17 I N2 O3
• Calculated formula: C23 H17 I N2 O3
• SMILES: Ic1ccc2N(C(=O)[C@]3(O[C@@H]3C(=O)Nc3ccccc3)c2c1)Cc1ccccc1
• Title of publication: Asymmetric Darzens Reaction of Isatins with Diazoacetamides Catalyzed by Chiral BINOL-Titanium Complex.
• Authors of publication: Chai, Guo-Li; Han, Jian-Wei; Wong, Henry N. C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12647 - 12654
• a: 4.9377 ± 0.0008 Å
• b: 11.3507 ± 0.0019 Å
• c: 18.673 ± 0.003 Å
• α: 72.387 ± 0.003°
• β: 88.787 ± 0.003°
• γ: 85.279 ± 0.004°
• Cell volume: 994.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No