Information card for entry 4036952

Structure parameters

• Formula: C22 H27 N O4
• Calculated formula: C22 H27 N O4
• SMILES: O1[C@]23C(=O)N(c4c(C(C)(C)C)cccc4)C(=O)[C@@]3(C[C@H]2C(=O)CC1(C)C)C
• Title of publication: Metal-Free Visible Light-Mediated Photocatalysis: Controlling Intramolecular [2 + 2] Photocycloaddition of Enones through Axial Chirality.
• Authors of publication: Clay, Anthony; Vallavoju, Nandini; Krishnan, Retheesh; Ugrinov, Angel; Sivaguru, Jayaraman
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 16
• Pages of publication: 7191 - 7200
• a: 7.9328 ± 0.0003 Å
• b: 14.3352 ± 0.0005 Å
• c: 16.9365 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1925.99 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 102.74 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: 0.0266
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No