Information card for entry 1542363

Structure parameters

• Formula: C26 H20 Br N O4
• Calculated formula: C26 H20 Br N O4
• SMILES: c1(ccccc1[C@@H]1[C@H]([C@@]2(c3ccccc3C(=O)C2=C(c2ccccc2)[C@H]1C)O)N(=O)=O)Br
• 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: 10.763 ± 0.006 Å
• b: 20.038 ± 0.011 Å
• c: 11.832 ± 0.007 Å
• α: 90°
• β: 117.008 ± 0.015°
• γ: 90°
• Cell volume: 2274 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2085
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No