Information card for entry 4117743

Structure parameters

• Formula: C22 H20 O
• Calculated formula: C22 H20 O
• SMILES: c1c2c(ccc1C1=C[C@H](O[C@H](C1)c1ccccc1)C)cccc2
• Title of publication: Cationic Iron(III) Porphyrin-Catalyzed [4 + 2] Cycloaddition of Unactivated Aldehydes with Simple Dienes
• Authors of publication: Kyohei Fujiwara; Takuya Kurahashi; Seijiro Matsubara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5512 - 5515
• a: 7.9538 ± 0.0008 Å
• b: 7.3938 ± 0.0008 Å
• c: 14.4424 ± 0.0014 Å
• α: 90°
• β: 91.551 ± 0.002°
• γ: 90°
• Cell volume: 849.03 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No