Information card for entry 4101722

Structure parameters

• Formula: C13 H15 O3
• Calculated formula: C13 H15 O3
• SMILES: c1ccc(cc1)[C@](CC#C)(C[C@H](CO)O)O
• Title of publication: Enantioselective, organocatalytic oxy-michael addition to gamma/delta-hydroxy-alpha,beta-enones: boronate-amine complexes as chiral hydroxide synthons.
• Authors of publication: Li, De Run; Murugan, Andiappan; Falck, J. R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 1
• Pages of publication: 46 - 48
• a: 7.603 ± 0.0003 Å
• b: 9.635 ± 0.0004 Å
• c: 16.183 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1185.48 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No