Information card for entry 2018481

Structure parameters

• Chemical name: 4,6-di-<i>O</i>-benzyl-1,3-<i>O</i>-benzylidene-2-<i>O</i>-(4-methoxybenzyl)- <i>myo</i>-5-inosose
• Formula: C35 H34 O7
• Calculated formula: C35 H34 O7
• SMILES: COc1ccc(cc1)COC1[C@@H]2OC(O[C@H]1[C@@H](C(=O)[C@@H]2OCc1ccccc1)OCc1ccccc1)c1ccccc1
• Title of publication: Chiral crystals from an achiral molecule: 4,6-di-<i>O</i>-benzyl-1,3-<i>O</i>-benzylidene-2-<i>O</i>-(4-methoxybenzyl)-<i>myo</i>-5-inosose
• Authors of publication: Gurale, Bharat P.; Gonnade, Rajesh G.; Shashidhar, Mysore S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o183 - o187
• a: 9.492 ± 0.008 Å
• b: 9.735 ± 0.008 Å
• c: 16.289 ± 0.013 Å
• α: 90°
• β: 103.206 ± 0.012°
• γ: 90°
• Cell volume: 1465 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0809
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No