Information card for entry 4104514

Structure parameters

• Formula: C22 H26 N4 O5
• Calculated formula: C22 H26 N4 O5
• SMILES: N(=C(\[C@@H](OCc1ccccc1)CC[C@H]1[C@H](C)C1)C)/Nc1c(N(=O)=O)cc(N(=O)=O)cc1.N(=C(\[C@H](OCc1ccccc1)CC[C@@H]1[C@@H](C)C1)C)/Nc1c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: Lanthanum(III) Triflate-Catalyzed Cyclopropanation via Intramolecular Methylene Transfer
• Authors of publication: David J. Hardee; Tristan H. Lambert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7536 - 7537
• a: 7.0477 ± 0.0009 Å
• b: 9.0172 ± 0.0012 Å
• c: 17.499 ± 0.002 Å
• α: 103.527 ± 0.002°
• β: 94.33 ± 0.002°
• γ: 95.501 ± 0.002°
• Cell volume: 1070.7 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1095
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No