Information card for entry 1558075

Structure parameters

• Formula: C21 H21 Fe N O3
• Calculated formula: C21 H21 Fe N O3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@@H]1Nc2c([C@@H](O)[C@H]1C(=O)OC)cccc2)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Enantio- and diastereoselective conjugate borylation/Mannich cyclization
• Authors of publication: Larin, Egor M.; Loup, Joachim; Polishchuk, Iuliia; Ross, Rachel J.; Whyte, Andrew; Lautens, Mark
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5716 - 5723
• a: 7.9439 ± 0.0004 Å
• b: 8.6162 ± 0.0004 Å
• c: 25.8718 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1770.83 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0249
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No