Information card for entry 4023150

Structure parameters

• Formula: C27 H27 N O5
• Calculated formula: C27 H27 N O5
• SMILES: O1N([C@H](C([C@@H]([C@H]1c1ccccc1)C)(C(=O)OC)C(=O)OC)c1ccccc1)c1ccccc1.O1N([C@@H](C([C@H]([C@@H]1c1ccccc1)C)(C(=O)OC)C(=O)OC)c1ccccc1)c1ccccc1
• Title of publication: Examination of Homo-[3 + 2]-Dipolar Cycloaddition: Mechanistic Insight into Regio- and Diastereoselectivity
• Authors of publication: Avedis Karadeolian; Michael A. Kerr
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 10251 - 10253
• a: 9.3258 ± 0.0004 Å
• b: 16.764 ± 0.0011 Å
• c: 15.4111 ± 0.0008 Å
• α: 90°
• β: 93.006 ± 0.003°
• γ: 90°
• Cell volume: 2406 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1757
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No