Information card for entry 1542526

Structure parameters

• Formula: C12 H10 O2
• Calculated formula: C12 H10 O2
• SMILES: O=CC(=C\c1ccccc1)\C=C\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: 7.0175 ± 0.0004 Å
• b: 11.1406 ± 0.0006 Å
• c: 11.9874 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 937.16 ± 0.09 ų
• Cell temperature: 110 ± 14 K
• Ambient diffraction temperature: 110 ± 14 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: 0.076
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No