Information card for entry 1554925

Structure parameters

• Formula: C38 H31 Br Cl3 N3 O4
• Calculated formula: C38 H31 Br Cl3 N3 O4
• SMILES: C1(=O)[C@]2(c3ccccc3N1Cc1ccccc1)[C@]1(C(=NN(C1=O)Cc1ccccc1)C)C=C([C@@H]2c1ccc(Br)cc1)C(=O)OC.C(Cl)(Cl)Cl
• Title of publication: Creation of bispiro[pyrazolone-3,3′-oxindoles] via a phosphine-catalyzed enantioselective [3 + 2] annulation of the Morita‒Baylis‒Hillman carbonates with pyrazoloneyldiene oxindoles
• Authors of publication: Zhang, Jing; Chan, Wai-Lun; Chen, Ligong; Ullah, Nisar; Lu, Yixin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2210
• a: 9.1965 ± 0.0003 Å
• b: 9.694 ± 0.0004 Å
• c: 38.3086 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3415.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0252
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No