Information card for entry 4020719

Structure parameters

• Formula: C13 H20 O3
• Calculated formula: C13 H20 O3
• SMILES: O[C@@]([C@@H](CC)CO)(CCO)c1ccccc1
• 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: 5.9017 ± 0.0001 Å
• b: 8.0644 ± 0.0006 Å
• c: 13.7216 ± 0.0005 Å
• α: 90°
• β: 94.785 ± 0.002°
• γ: 90°
• Cell volume: 650.79 ± 0.06 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No