Information card for entry 4037642

Structure parameters

• Formula: C34 H27 Cl N3 O4
• Calculated formula: C34 H27 Cl N3 O4
• SMILES: Clc1ccc(cc1)[C@@H]1[C@]2(C(=O)N(N=C2c2ccccc2)c2ccccc2)[C@](Nc2ccccc2)(C(=O)C1)C(=O)OCC
• Title of publication: Asymmetric Organocatalytic [4 + 1] Annulations Involving Polarity Reversal Process: A Tandem Catalytic Approach to Highly Functionalized Spiropyrazolone Derivatives.
• Authors of publication: Tan, Chang-Yin; Lu, Hong; Zhang, Jia-Lu; Liu, Jin-Yu; Xu, Peng-Fei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 10.6986 ± 0.0006 Å
• b: 19.3964 ± 0.0011 Å
• c: 15.012 ± 0.0008 Å
• α: 90°
• β: 109.655 ± 0.002°
• γ: 90°
• Cell volume: 2933.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.99 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No