Information card for entry 4516727

Structure parameters

• Formula: C33 H40 O7
• Calculated formula: C33 H40 O7
• SMILES: O1[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2OCCCC2)[C@H]1COCc1ccccc1
• Title of publication: Regioselective Carbohydrate Oxidations: A Nuclear Magnetic Resonance (NMR) Study on Selectivity, Rate, and Side-Product Formation.
• Authors of publication: Eisink, Niek N. H. M.; Witte, Martin D.; Minnaard, Adriaan J.
• Journal of publication: ACS catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1438 - 1445
• a: 6.1366 ± 0.0002 Å
• b: 11.2261 ± 0.0004 Å
• c: 11.6894 ± 0.0004 Å
• α: 67.3845 ± 0.001°
• β: 81.2585 ± 0.001°
• γ: 88.6059 ± 0.0011°
• Cell volume: 734.21 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No