Information card for entry 1502293

Structure parameters

• Formula: C13 H20 O3
• Calculated formula: C13 H20 O3
• SMILES: O1[C@@H](C2CCCCC2)[C@H](C(=CC1=O)OC)C
• Title of publication: Indium(III)-catalyzed asymmetric hetero-Diels-Alder reaction of Brassard-type diene with aliphatic aldehydes.
• Authors of publication: Lin, Lili; Kuang, Yulong; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3868 - 3871
• a: 5.1581 ± 0.0012 Å
• b: 9.443 ± 0.002 Å
• c: 12.776 ± 0.003 Å
• α: 90°
• β: 94.844 ± 0.016°
• γ: 90°
• Cell volume: 620.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No