Information card for entry 4028630

Structure parameters

• Formula: C23 H22 N2 O6
• Calculated formula: C23 H22 N2 O6
• SMILES: O1[C@@]23[C@H]4N(C(=O)[C@@H]3[C@@H]([C@]1(C=C2)CC)C(=O)O)[C@@H](Cc1c2c([nH]c41)cccc2)C(=O)OC.O1[C@]23[C@@H]4N(C(=O)[C@H]3[C@H]([C@@]1(C=C2)CC)C(=O)O)[C@H](Cc1c2c([nH]c41)cccc2)C(=O)OC
• Title of publication: Diastereoselective Synthesis of Bridged Polycyclic Alkaloids via Tandem Acylation/Intramolecular Diels-Alder Reaction
• Authors of publication: Chih-Hau Chen; Gorakh S. Yellol; Cheng-Hsun Tsai; Prashant B. Dalvi; Chung-Ming Sun
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9738 - 9747
• a: 11.0066 ± 0.0007 Å
• b: 10.7812 ± 0.0006 Å
• c: 17.4741 ± 0.001 Å
• α: 90°
• β: 96.936 ± 0.001°
• γ: 90°
• Cell volume: 2058.4 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.399
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No