Information card for entry 1542525

Structure parameters

• Formula: C20 H24 O3
• Calculated formula: C20 H24 O3
• SMILES: O=CC1=CC2=CO[C@H](O)[C@H]([C@H]2[C@@H]([C@H]1c1ccccc1)CC)CC
• Title of publication: Oxadendralenes in asymmetric organocatalysis for the construction of tetrahydroisochromenes
• Authors of publication: Hammer, Niels; Leth, Lars A.; Stiller, Julian; Jensen, Magnus E.; Jørgensen, Karl Anker
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3649
• a: 8.6911 ± 0.0005 Å
• b: 9.1112 ± 0.0004 Å
• c: 21.5901 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1709.64 ± 0.15 ų
• Cell temperature: 100.01 ± 0.16 K
• Ambient diffraction temperature: 100.01 ± 0.16 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: 0.1907
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9793
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No