Information card for entry 4518897

Structure parameters

• Formula: C36 H38 N4 O9
• Calculated formula: C36 H38 N4 O9
• SMILES: O=C(N[C@@H](C(=O)OC)c1ccccc1)[C@@]12COC[C@]32N2N(C(=O)N(C2=O)c2ccccc2)[C@@](C2=C3COC2)(c2ccccc2)C1.OC.OC
• Title of publication: Highly Enantioselective [2+2+2] Cycloaddition of Enediynes Enabled by Cobalt/Organophotoredox Cooperative Catalysis
• Authors of publication: Yasui, Takeshi; Tatsumi, Rine; Yamamoto, Yoshihiko
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 9479 - 9484
• a: 10.9971 ± 0.0002 Å
• b: 12.8967 ± 0.0003 Å
• c: 23.2972 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3304.16 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No