Information card for entry 7153105

Structure parameters

• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: [C@H](c1ccccc1)([C@H]1C=C[C@H](CC1)O)O.[C@@H](c1ccccc1)([C@@H]1C=C[C@@H](CC1)O)O
• Title of publication: Metal-free borylative ring-opening of vinyl epoxides and aziridines.
• Authors of publication: Sanz, Xavier; Lee, Graham M.; Pubill-Ulldemolins, Cristina; Bonet, Amadeu; Gulyás, Henrik; Westcott, Stephen A.; Bo, Carles; Fernández, Elena
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 40
• Pages of publication: 7004 - 7010
• a: 9.1921 ± 0.0013 Å
• b: 14.0304 ± 0.0018 Å
• c: 9.0659 ± 0.0013 Å
• α: 90°
• β: 114.463 ± 0.004°
• γ: 90°
• Cell volume: 1064.3 ± 0.3 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No