Information card for entry 1502085

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: N1(C)C(=O)[C@@]([C@@H]2C(=CC=C1)COC2)(C)C#C.N1(C)C(=O)[C@]([C@H]2C(=CC=C1)COC2)(C)C#C
• Title of publication: Intramolecular pyridone/enyne photocycloaddition: partitioning of the [4 + 4] and [2 + 2] pathways.
• Authors of publication: Kulyk, Svitlana; Dougherty, Jr, William G; Kassel, W. Scott; Zdilla, Michael J.; Sieburth, Scott McN
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2180 - 2183
• a: 11.217 ± 0.003 Å
• b: 10.848 ± 0.003 Å
• c: 18.81 ± 0.005 Å
• α: 90°
• β: 100.54 ± 0.006°
• γ: 90°
• Cell volume: 2250.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No