Information card for entry 4037651

Structure parameters

• Common name: jslmc1059
• Formula: C28 H28 Br2 O4
• Calculated formula: C28 H28 Br2 O4
• SMILES: [C@]1([C@H](C=CC=C1)COC(=O)c1ccc(cc1)Br)(C1CCCCC1)COC(=O)c1ccc(cc1)Br.[C@@]1([C@@H](C=CC=C1)COC(=O)c1ccc(cc1)Br)(C1CCCCC1)COC(=O)c1ccc(cc1)Br
• Title of publication: <i>Bis</i>-enolates with Extended π-Conjugation Are Powerful Nucleophiles: A Study of Their Alkylation Reactions with Very Hindered C-Electrophiles.
• Authors of publication: Castroagudín, Mariña; Lobato, Rubén; Martínez-García, Lucas; Sardina, F. Javier; Paleo, M. Rita
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.9003 ± 0.0003 Å
• b: 12.0894 ± 0.0005 Å
• c: 45.652 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4912.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1383
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2157
• Weighted residual factors for all reflections included in the refinement: 0.2469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No