Information card for entry 1511899

Structure parameters

• Formula: C24 H28 O5
• Calculated formula: C24 H28 O5
• SMILES: O1C(OC[C@@H]1[C@@H](O)[C@H](C(=O)OC(C)(C)C)C=C)(c1ccccc1)c1ccccc1.O1C(OC[C@H]1[C@H](O)[C@@H](C(=O)OC(C)(C)C)C=C)(c1ccccc1)c1ccccc1
• Title of publication: Total regio- and diastereocontrol in the aldol reactions of dienolborinates.
• Authors of publication: Ramachandran, P. Veeraraghavan; Nicponski, Daniel; Kim, Bomi
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1398 - 1401
• a: 7.9353 ± 0.0002 Å
• b: 17.7258 ± 0.0004 Å
• c: 15.3911 ± 0.0011 Å
• α: 90°
• β: 98.985 ± 0.007°
• γ: 90°
• Cell volume: 2138.34 ± 0.17 ų
• Cell temperature: 200 ± 0.2 K
• Ambient diffraction temperature: 200 ± 0.2 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: 0.043
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No