Information card for entry 2218469

Structure parameters

• Chemical name: 2-<i>O</i>-Benzhydryl-3,4-(<i>S</i>)-<i>O</i>-benzylidene-D-xylono-1,4-lactone
• Formula: C25 H22 O5
• Calculated formula: C25 H22 O5
• SMILES: O1[C@@H]2[C@@H](OC(c3ccccc3)c3ccccc3)C(=O)O[C@@H]2CO[C@@H]1c1ccccc1
• Title of publication: 2-<i>O</i>-Benzhydryl-3,4-(<i>S</i>)-<i>O</i>-benzylidene-<small>D</small>-xylono-1,4-lactone
• Authors of publication: Jenkinson, Sarah F.; Rule, Sebastian D.; Booth, Kathrine V.; Fleet, George W. J.; Watkin, David J.; Petursson, Sigthor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1012
• a: 14.8159 ± 0.0003 Å
• b: 9.1959 ± 0.0002 Å
• c: 15.0797 ± 0.0002 Å
• α: 90°
• β: 93.7245 ± 0.0012°
• γ: 90°
• Cell volume: 2050.2 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes