Information card for entry 7119636

Structure parameters

• Formula: C27 H22 Cl N3 O
• Calculated formula: C27 H22 Cl N3 O
• SMILES: c1(ccc(cc1)Cl)CO[C@@H](C)c1ccc(cc1c1[nH]c2ccccc2n1)c1ccccn1
• Title of publication: Asymmetric hydroarylation of vinyl ethers catalyzed by a hydroxoiridium complex: azoles as effective directing groups.
• Authors of publication: Yamauchi, Daisuke; Nishimura, Takahiro; Yorimitsu, Hideki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 2760 - 2763
• a: 9.645 ± 0.004 Å
• b: 11.952 ± 0.005 Å
• c: 19.826 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2285.5 ± 1.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0673
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No