Information card for entry 7157643

Structure parameters

• Chemical name: (5aS*,8aR*,9R*)-8-(Bis(4-chlorophenyl)methylene)-9-(4-methoxyphenyl)-5a,8,8a,9-tetrahydrocyclopenta[b][1,3]dioxolo[4,5-g]chromene
• Formula: C33 H24 Cl2 O4
• Calculated formula: C33 H24 Cl2 O4
• SMILES: Clc1ccc(C(=C2C=C[C@@H]3Oc4c([C@@H](c5ccc(OC)cc5)[C@H]23)cc2OCOc2c4)c2ccc(Cl)cc2)cc1.Clc1ccc(C(=C2C=C[C@H]3Oc4c([C@H](c5ccc(OC)cc5)[C@@H]23)cc2OCOc2c4)c2ccc(Cl)cc2)cc1
• 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: 15.2283 ± 0.0002 Å
• b: 9.8746 ± 0.0001 Å
• c: 18.4264 ± 0.0002 Å
• α: 90°
• β: 110.126 ± 0.002°
• γ: 90°
• Cell volume: 2601.65 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No