Information card for entry 7154677

Structure parameters

• Chemical name: (?)-(3aS,9aS)-3a,4,9,9a-Tetrahydro-4-[(1R)-ethyl-trifluoroacetamido]-2-methyl-4,9-[1?,2?]benzeno-1H-benzo[f]isoindole-1,3-(2H)-dione
• Formula: C23 H18 F3 N2 O3
• Calculated formula: C23 H18 F3 N2 O3
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1C1c3c(cccc3)C2(c2c1cccc2)[C@H](NC(=O)C(F)(F)F)C)C.O=C1N(C(=O)[C@@H]2[C@H]1C1c3c(cccc3)C2(c2c1cccc2)[C@@H](NC(=O)C(F)(F)F)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: 15.275 ± 0.003 Å
• b: 14.422 ± 0.002 Å
• c: 17.487 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3852.3 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No