Information card for entry 1559057

Structure parameters

• Formula: C29 H28 O4
• Calculated formula: C29 H28 O4
• SMILES: O=C1c2c(O[C@@H]([C@]1(CC=C)C(=O)OC1CCCCC1)c1ccc3ccccc3c1)cccc2
• Title of publication: Design and Synthesis of Chiral and Regenerable [2.2]Paracyclophane-Based NAD(P)H Models and Application in Biomimetic Reduction of Flavonoids
• Authors of publication: Zhu, Zhou-Hao; Ding, Yi-Xuan; Wu, Bo; Zhou, Yong-Gui
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 9.7052 ± 0.0007 Å
• b: 16.6173 ± 0.0011 Å
• c: 15.6111 ± 0.001 Å
• α: 90°
• β: 107.433 ± 0.004°
• γ: 90°
• Cell volume: 2402 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1176
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No