Information card for entry 1573042

Structure parameters

• Formula: C14 H13 N O2
• Calculated formula: C14 H13 N O2
• SMILES: O1[C@]2(c3ccccc3)C[C@H](C31COC3)[C@@H]2C#N
• Title of publication: Merging nucleophilic phosphine catalysis and photocatalysis for the rapid assembly of 2-oxabicyclo-[2.1.1]hexane scaffolds from feedstock allyl alcohols.
• Authors of publication: Whalley, David M.; Carlino, Luca; Putra, Okky Dwichandra; Anderson, Niall A.; Coote, Susannah C.; Lorthioir, Olivier
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 19564 - 19570
• a: 5.72327 ± 0.00003 Å
• b: 7.75796 ± 0.00005 Å
• c: 24.60196 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1092.35 ± 0.011 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0247
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No