Information card for entry 4036220

Structure parameters

• Formula: C39 H40 Cl2 N4 O7
• Calculated formula: C39 H40 Cl2 N4 O7
• SMILES: Clc1c(c2n(nc(c2)C(=O)OCC)c2ccccc2c2c(n3nc(cc3c3c(Cl)cccc3)C(=O)OCC)cccc2)cccc1.OC.OC.OC
• Title of publication: Palladium-Catalyzed Chelation-Assisted Regioselective Oxidative Dehydrogenative Homocoupling/Ortho-Hydroxylation in N-Phenylpyrazoles.
• Authors of publication: Batchu, Harikrishna; Bhattacharyya, Soumya; Kant, Ruchir; Batra, Sanjay
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7360 - 7374
• a: 17.736 ± 0.008 Å
• b: 11.698 ± 0.005 Å
• c: 18.495 ± 0.008 Å
• α: 90°
• β: 93.596 ± 0.007°
• γ: 90°
• Cell volume: 3830 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.1008
• Weighted residual factors for significantly intense reflections: 0.2417
• Weighted residual factors for all reflections included in the refinement: 0.2536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No