Information card for entry 4515565

Structure parameters

• Formula: C14 H14 O3
• Calculated formula: C14 H14 O3
• SMILES: c1(=O)c(cc2ccccc2o1)[C@@H]1[C@H](CCC1)O.c1(=O)c(cc2ccccc2o1)[C@H]1[C@@H](CCC1)O
• Title of publication: Palladium-Catalyzed Intermolecular Heck-Type Reaction of Epoxides
• Authors of publication: Teng, Shenghan; Tessensohn, Malcolm E.; Webster, Richard D.; Zhou, Jianrong Steve
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 7439
• a: 11.7373 ± 0.0019 Å
• b: 4.431 ± 0.0007 Å
• c: 21.078 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1096.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No