Information card for entry 1548052

Structure parameters

• Common name: PDJXC2-44
• Formula: C7 H4 Cl2 O2
• Calculated formula: C7 H4 Cl2 O2
• SMILES: Clc1cc(Cl)cc(O)c1C=O
• Title of publication: Pd-Catalyzed Ortho C-H Hydroxylation of Benzaldehydes Using a Transient Directing Group.
• Authors of publication: Chen, Xiao-Yang; Ozturk, Seyma; Sorensen, Erik J.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 6280 - 6283
• a: 6.6783 ± 0.0006 Å
• b: 7.8355 ± 0.0007 Å
• c: 8.1648 ± 0.0008 Å
• α: 65.48 ± 0.002°
• β: 86.218 ± 0.002°
• γ: 72.786 ± 0.002°
• Cell volume: 370.51 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No