Information card for entry 1556721

Structure parameters

• Formula: C24 H19 N O S
• Calculated formula: C24 H19 N O S
• SMILES: C1(=C([C@]2(CC1=O)CNc1c2cccc1)c1ccccc1)Sc1ccccc1
• Title of publication: Visible-light-induced intramolecular charge transfer in the radical spirocyclisation of indole-tethered ynones
• Authors of publication: Ho, Hon Eong; Pagano, Angela; Rossi-Ashton, James A.; Donald, James R.; Epton, Ryan G.; Churchill, Jonathan C.; James, Michael J.; O'Brien, Peter; Taylor, Richard J. K.; Unsworth, William P.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1353 - 1360
• a: 5.81156 ± 0.00011 Å
• b: 17.547 ± 0.0003 Å
• c: 18.1227 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1848.07 ± 0.06 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0285
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No