Information card for entry 4037641

Structure parameters

• Formula: C34 H29 N3 O4
• Calculated formula: C34 H29 N3 O4
• SMILES: O=C1N(c2ccccc2)[C@@H]([C@]2(C(=NN(C2=O)c2ccccc2)c2ccccc2)[C@H](C1)c1ccccc1)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: 10.7086 ± 0.0003 Å
• b: 15.3363 ± 0.0004 Å
• c: 19.0255 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3124.56 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• 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: 0.0302
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No