Information card for entry 4034052

Structure parameters

• Formula: C27 H26 N3 O4 S
• Calculated formula: C27 H26 N3 O4 S
• SMILES: S(=O)(=O)(NC[C@H]1[C@@]2(C(=O)N(N=C2C)c2ccccc2)[C@@H]1C(=O)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(NC[C@@H]1[C@]2(C(=O)N(N=C2C)c2ccccc2)[C@H]1C(=O)c1ccccc1)c1ccc(cc1)C
• 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: 10.5347 ± 0.0006 Å
• b: 29.1222 ± 0.0016 Å
• c: 8.5149 ± 0.0004 Å
• α: 90°
• β: 111.16 ± 0.006°
• γ: 90°
• Cell volume: 2436.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No