Information card for entry 4036955

Structure parameters

• Formula: C23 H29 N O5
• Calculated formula: C23 H29 N O5
• SMILES: O(C)c1ccc(N2C(=O)[C@]34OC(CC(=O)[C@@H]4C[C@]3(C2=O)C)(C)C)c(c1)C(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: 8.0354 ± 0.0006 Å
• b: 13.7812 ± 0.001 Å
• c: 18.9887 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102.8 ± 0.3 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 100.96 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: 0.0287
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No