Information card for entry 1556720

Structure parameters

• Formula: C18 H13 N O
• Calculated formula: C18 H13 N O
• SMILES: O=C(Cc1c2c([nH]c1)cccc2)C#Cc1ccccc1
• 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: 11.42288 ± 0.00017 Å
• b: 8.41061 ± 0.00012 Å
• c: 28.0872 ± 0.0003 Å
• α: 90°
• β: 100.454 ± 0.0013°
• γ: 90°
• Cell volume: 2653.64 ± 0.06 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No