Information card for entry 4034051

Structure parameters

• Formula: C36 H35 Cl N2 O3
• Calculated formula: C36 H35 Cl N2 O3
• SMILES: Clc1cc(C2=NN(C(=O)[C@@]32Oc2c([C@@H]3c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)cccc2)c2ccccc2)ccc1
• Title of publication: One-Pot Asymmetric Synthesis of Spiropyrazolone-Linked Cyclopropanes and Benzofurans through a General Michael Addition/Chlorination/Nucleophilic Substitution Sequence.
• Authors of publication: Lu, Hong; Zhang, Huan-Xin; Tan, Chang-Yin; Liu, Jin-Yu; Wei, Hao; Xu, Peng-Fei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10292 - 10305
• a: 10.2715 ± 0.0008 Å
• b: 16.4258 ± 0.0014 Å
• c: 18.109 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3055.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No