Information card for entry 7157642

Structure parameters

• Chemical name: (5aR*,8aS*,9R*)-8-(Bis(4-chlorophenyl)methylene)-9-(4-methoxyphenyl)-5a,8,8a,9-tetrahydrocyclopenta[b][1,3]dioxolo[4,5-g]chromene
• Formula: C36.5 H28 Cl2 O4
• Calculated formula: C36.5 H28 Cl2 O4
• Title of publication: Visible-light-induced [4 + 2] cycloaddition of pentafulvenes by organic photoredox catalysis.
• Authors of publication: Tanaka, Kenta; Asada, Yosuke; Hoshino, Yujiro; Honda, Kiyoshi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 8074 - 8078
• a: 59.6625 ± 0.0008 Å
• b: 17.3644 ± 0.0002 Å
• c: 11.0242 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11421.1 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No