Information card for entry 7159469

Structure parameters

• Formula: C18 H12 Cl N O2
• Calculated formula: C18 H12 Cl N O2
• SMILES: Clc1ccc([C@H]2[C@@]3(Oc4c(C(=O)[C@@H]3C2)cccc4)C#N)cc1.Clc1ccc([C@@H]2[C@]3(Oc4c(C(=O)[C@H]3C2)cccc4)C#N)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: 8.0634 ± 0.001 Å
• b: 9.8825 ± 0.0012 Å
• c: 10.1049 ± 0.0013 Å
• α: 114.137 ± 0.004°
• β: 98.043 ± 0.005°
• γ: 97.708 ± 0.004°
• Cell volume: 711.1 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No