Information card for entry 7159470

Structure parameters

• Formula: C19 H15 N O3
• Calculated formula: C19 H15 N O3
• SMILES: O1[C@@]2([C@H](C[C@@H]2C(=O)c2ccccc12)c1ccc(OC)cc1)C#N.O1[C@]2([C@@H](C[C@H]2C(=O)c2ccccc12)c1ccc(OC)cc1)C#N
• Title of publication: Visible light-induced iridium(III)-sensitized [2 + 2] and [3 + 2] photocycloadditions of 2-cyanochromone with alkenes.
• Authors of publication: Dasi, Rajesh; Villinger, Alexander; Brasholz, Malte
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 6103 - 6106
• a: 14.6451 ± 0.0009 Å
• b: 6.3929 ± 0.0004 Å
• c: 17.5863 ± 0.001 Å
• α: 90°
• β: 112.361 ± 0.002°
• γ: 90°
• Cell volume: 1522.7 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No