Information card for entry 4124359

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: O1C(=O)c2c([C@@H]3[C@@H]1CCCC3)ccc(c2)C.O1C(=O)c2c([C@H]3[C@H]1CCCC3)ccc(c2)C
• Title of publication: Practical Pd(II)-Catalyzed C-H Alkylation with Epoxides: One-Step Syntheses of 3,4-Dihydroisocoumarins.
• Authors of publication: Cheng, Guolin; Li, Tuan-Jie; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 10950 - 10953
• a: 9.4814 ± 0.0011 Å
• b: 6.1821 ± 0.0006 Å
• c: 18.619 ± 0.002 Å
• α: 90°
• β: 98.373 ± 0.007°
• γ: 90°
• Cell volume: 1079.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No