Information card for entry 4036956

Structure parameters

• Formula: C23 H31 N O3
• Calculated formula: C23 H31 N O3
• SMILES: O1[C@@]23C(=O)N(c4c(C(C)(C)C)cccc4)CCC[C@@H]2C[C@H]3C(=O)CC1(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: 6.2306 ± 0.0002 Å
• b: 15.6867 ± 0.0005 Å
• c: 41.3174 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4038.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0276
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No