Information card for entry 4033031

Structure parameters

• Formula: C17 H13 I N2 O3
• Calculated formula: C17 H13 I N2 O3
• SMILES: Ic1ccc2N(C(=O)[C@]3(O[C@@H]3C(=O)Nc3ccccc3)c2c1)C
• 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: 5.0548 ± 0.0007 Å
• b: 8.0834 ± 0.001 Å
• c: 37.866 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No