Information card for entry 7159471

Structure parameters

• Formula: C19 H14 Cl N O2
• Calculated formula: C19 H14 Cl N O2
• SMILES: Clc1ccc([C@]2([C@@]3(Oc4c(C(=O)[C@@H]3C2)cccc4)C#N)C)cc1.Clc1ccc([C@@]2([C@]3(Oc4c(C(=O)[C@H]3C2)cccc4)C#N)C)cc1
• 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: 9.4965 ± 0.0012 Å
• b: 10.7884 ± 0.0013 Å
• c: 15.316 ± 0.002 Å
• α: 90°
• β: 104.883 ± 0.005°
• γ: 90°
• Cell volume: 1516.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No