Information card for entry 4020718

Structure parameters

• Formula: C20 H20 Br Cl O4
• Calculated formula: C20 H20 Br Cl O4
• SMILES: Brc1ccc([C@@](OC(=O)c2ccc(Cl)cc2)([C@H](C(=O)OCC)C)C)cc1.Brc1ccc([C@](OC(=O)c2ccc(Cl)cc2)([C@@H](C(=O)OCC)C)C)cc1
• Title of publication: In- or In(I)-Employed Tailoring of the Stereogenic Centers in the Reformatsky-Type Reactions of Simple Ketones, α-Alkoxy Ketones, and β-Keto Esters
• Authors of publication: Srinivasarao Arulananda Babu; Makoto Yasuda; Ikuya Shibata; Akio Baba
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 10408 - 10419
• a: 11.847 ± 0.008 Å
• b: 8.94 ± 0.007 Å
• c: 19.015 ± 0.006 Å
• α: 90°
• β: 93.27 ± 0.04°
• γ: 90°
• Cell volume: 2010 ± 1 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No