Information card for entry 1506500

Structure parameters

• Formula: C17 H17 Br O3
• Calculated formula: C17 H17 Br O3
• SMILES: Brc1ccc([C@H]2CC(=O)OC3=C2C(=O)CC(C3)(C)C)cc1
• Title of publication: Enantioselective enol lactone synthesis under double catalytic conditions.
• Authors of publication: Itoh, Kennosuke; Hasegawa, Masayuki; Tanaka, Junji; Kanemasa, Shuji
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 979 - 981
• a: 12.425 ± 0.0009 Å
• b: 21.493 ± 0.001 Å
• c: 5.9427 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1587 ± 0.17 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No