Information card for entry 7154678

Structure parameters

• Chemical name: (?)-(3aS,9aS)-3a,4,9,9a-Tetrahydro-4-[(1R)-ethyl-tert-butylcarbamato]-2-methyl-4,9-[1?,2?]benzeno-1H-benzo[f]isoindole-1,3-(2H)-dione
• Formula: C26 H28 N2 O4
• Calculated formula: C26 H28 N2 O4
• SMILES: N1(C(=O)[C@@H]2C3(c4c(cccc4)C(c4ccccc34)[C@@H]2C1=O)[C@H](NC(=O)OC(C)(C)C)C)C.N1(C(=O)[C@H]2C3(c4c(cccc4)C(c4ccccc34)[C@H]2C1=O)[C@@H](NC(=O)OC(C)(C)C)C)C
• Title of publication: Evaluating hydrogen bonding control in the diastereoselective Diels-Alder reactions of 9-(2-aminoethyl)-anthracene derivatives.
• Authors of publication: Bawa, R. A.; Gautier, F.-M.; Adams, H.; Meijer, A. J. H. M.; Jones, S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 10569 - 10577
• a: 14.954 ± 0.0012 Å
• b: 9.4917 ± 0.0008 Å
• c: 16.5072 ± 0.0013 Å
• α: 90°
• β: 107.913 ± 0.005°
• γ: 90°
• Cell volume: 2229.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No