Information card for entry 7128404

Structure parameters

• Formula: C40.5 H31 Br Cl N2 O2
• Calculated formula: C40.5 H31 Br Cl N2 O2
• SMILES: Brc1ccc(C[C@]2(C(=O)N(c3ccccc3)N[C@@H]2c2ccccc2)C(=C\c2ccccc2)\c2c(O)ccc3c2cccc3)cc1.ClCCl
• Title of publication: Catalytic asymmetric construction of C-4 alkenyl substituted pyrazolone derivatives bearing multiple stereoelements.
• Authors of publication: Zhang, Wande; Wei, Shiqiang; Wang, Wenyao; Qu, Jingping; Wang, Baomin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 53
• Pages of publication: 6550 - 6553
• a: 10.6491 ± 0.0007 Å
• b: 10.9218 ± 0.0007 Å
• c: 16.5496 ± 0.0011 Å
• α: 76.8917 ± 0.0014°
• β: 72.639 ± 0.0014°
• γ: 64.8651 ± 0.0014°
• Cell volume: 1652 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No