Information card for entry 7151566

Structure parameters

• Formula: C34 H42 O4
• Calculated formula: C34 H42 O4
• SMILES: O1[C@H]2[C@@](O[C@@]1(c1ccccc1)[C@]1(O[C@H]3[C@@](O1)(C[C@@H]1C(C)(C)[C@@H]1C3)C)c1ccccc1)(C[C@@H]1C(C)(C)[C@@H]1C2)C
• Title of publication: Thiol-catalysed radical-chain redox rearrangement reactions of benzylidene acetals derived from terpenoid diols
• Authors of publication: Dang, Hai-Shan; Roberts, Brian P.; Tocher, Derek A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 22
• Pages of publication: 4073
• a: 10.6743 ± 0.0007 Å
• b: 16.4346 ± 0.001 Å
• c: 16.6813 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2926.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No