Information card for entry 7154676

Structure parameters

• Chemical name: (?)-(3aR,9aR)-rel-3a,4,9,9a-tetrahydro-4-[(1R)-1-N-benzylaminoethyl]-2-methyl-,4,9[1',2']-benzeno-1H-benz[f]isoindole-1,3(2H)-dione
• Formula: C28 H26 N2 O2
• Calculated formula: C28 H26 N2 O2
• SMILES: N1(C(=O)[C@@H]2C3c4ccccc4C([C@H](NCc4ccccc4)C)(c4ccccc34)[C@@H]2C1=O)C.N1(C(=O)[C@H]2C3c4ccccc4C([C@@H](NCc4ccccc4)C)(c4ccccc34)[C@H]2C1=O)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: 10.2636 ± 0.0018 Å
• b: 10.7862 ± 0.0018 Å
• c: 11.475 ± 0.002 Å
• α: 96.25 ± 0.003°
• β: 98.454 ± 0.003°
• γ: 104.549 ± 0.003°
• Cell volume: 1202.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1655
• 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