Information card for entry 7060726

Structure parameters

• Formula: C33 H34 O5 S
• Calculated formula: C33 H34 O5 S
• SMILES: S([C@@H]1O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)CO)c1ccccc1
• Title of publication: Crystallization of highly soluble thioglucopyranoside ejected by coherent molecular vibrational excitation using a visible 10 fs pulsed laser
• Authors of publication: Iwakura, Izumi; Hashimoto, Sena; Okamura, Kotaro; Komori-Orisaku, Keiko; Akai, Shoji; Yabushita, Atsushi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 12346 - 12350
• a: 13.5003 ± 0.0008 Å
• b: 4.557 ± 0.0003 Å
• c: 23.5269 ± 0.0017 Å
• α: 90°
• β: 102.166 ± 0.007°
• γ: 90°
• Cell volume: 1414.89 ± 0.17 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No