Information card for entry 1542364

Structure parameters

• Formula: C33 H33 N O8 S
• Calculated formula: C33 H33 N O8 S
• SMILES: c1ccc(C2[C@@H](C)[C@H](C(=O)OCC)[C@]3(c4ccccc4N(C3=O)C(=O)OC(C)(C)C)[C@@]3(c4ccccc4C(=O)C=23)O)s1.O.c1ccc(C2[C@H](C)[C@@H](C(=O)OCC)[C@@]3(c4ccccc4N(C3=O)C(=O)OC(C)(C)C)[C@]3(c4ccccc4C(=O)C=23)O)s1.O
• Title of publication: Organocatalytic Enantioselective Synthesis of Tetrahydrofluoren-9-ones via Vinylogous Michael Addition/Henry Reaction Cascade of 1,3-Indandione-Derived Pronucleophiles.
• Authors of publication: Möhlmann, Lennart; Chang, Geng-Hua; Madhusudhan Reddy, G.; Lee, Chia-Jui; Lin, Wenwei
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 688 - 691
• a: 9.1909 ± 0.001 Å
• b: 11.4084 ± 0.001 Å
• c: 14.6334 ± 0.0012 Å
• α: 86.77 ± 0.003°
• β: 83.447 ± 0.003°
• γ: 87.553 ± 0.003°
• Cell volume: 1520.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No