Information card for entry 4020637

Structure parameters

• Formula: C12 H11 Br O2
• Calculated formula: C12 H11 Br O2
• SMILES: Brc1ccc(cc1)[C@@H]1OC(=CC(=O)C1)C
• Title of publication: Highly Enantioselective Synthesis of 2,6-Disubstituted and 2,2,6-Trisubstituted Dihydropyrones: A One-Step Synthesis of (R)-(+)-Hepialone and Its Analogues
• Authors of publication: Weiqing Yang; Deju Shang; Yanling Liu; Ying Du; Xiaoming Feng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 8533 - 8537
• a: 5.589 ± 0.002 Å
• b: 9.069 ± 0.004 Å
• c: 11.255 ± 0.004 Å
• α: 90°
• β: 92.84 ± 0.03°
• γ: 90°
• Cell volume: 569.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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