Information card for entry 4036954

Structure parameters

• Formula: C22 H29 N O3
• Calculated formula: C22 H29 N O3
• SMILES: O1C(C)(CC(=O)[C@H]2[C@]31C(=O)N(c1c(C(C)(C)C)cccc1)CC[C@@H]3C2)C.O1C(C)(CC(=O)[C@@H]2[C@@]31C(=O)N(c1c(C(C)(C)C)cccc1)CC[C@H]3C2)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: 16.2407 ± 0.0005 Å
• b: 18.9857 ± 0.0006 Å
• c: 12.4646 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3843.3 ± 0.2 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 100.94 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No