Information card for entry 4023151

Structure parameters

• Formula: C28 H29 N O5
• Calculated formula: C28 H29 N O5
• SMILES: O1N([C@@H](C([C@H]([C@@H]1c1ccccc1)C)(C(=O)OC)C(=O)OC)c1ccccc1)Cc1ccccc1.O1N([C@H](C([C@@H]([C@H]1c1ccccc1)C)(C(=O)OC)C(=O)OC)c1ccccc1)Cc1ccccc1
• 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: 15.482 ± 0.0004 Å
• b: 9.2541 ± 0.0003 Å
• c: 17.6066 ± 0.0007 Å
• α: 90°
• β: 96.144 ± 0.002°
• γ: 90°
• Cell volume: 2508.04 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.098
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No