Information card for entry 1557045

Structure parameters

• Formula: C17 H14 Cl N O2
• Calculated formula: C17 H14 Cl N O2
• SMILES: Clc1ccc([C@H](O)c2c(=O)n(c3c(c2)cccc3)C)cc1
• Title of publication: Enantioselective oxygenation of exocyclic methylene groups by a manganese porphyrin catalyst with a chiral recognition site
• Authors of publication: Burg, Finn; Breitenlechner, Stefan; Jandl, Christian; Bach, Thorsten
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 2121 - 2129
• a: 5.3182 ± 0.0004 Å
• b: 10.94 ± 0.0007 Å
• c: 23.9705 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1394.63 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.027
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No