Information card for entry 1542521

Structure parameters

• Formula: C21 H24 O3
• Calculated formula: C21 H24 O3
• SMILES: O1C=C2C=C([C@@H]([C@@H](C(C)C)[C@@H]2[C@H]2[C@@H]1OCC2)c1ccccc1)C=O
• 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: 8.8945 ± 0.0002 Å
• b: 21.16 ± 0.0005 Å
• c: 9.0481 ± 0.0002 Å
• α: 90°
• β: 91.63 ± 0.0019°
• γ: 90°
• Cell volume: 1702.23 ± 0.07 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 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: 0.0451
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No