Information card for entry 7156597

Structure parameters

• Formula: C27 H23 Cl N2 O3
• Calculated formula: C27 H23 Cl N2 O3
• SMILES: Clc1c2N(Cc3ccccc3)C(=O)[C@]3(c2ccc1)[C@@H](c1ccccc1)[C@H](N(=O)=O)[C@@H](C3)C=C.Clc1c2N(Cc3ccccc3)C(=O)[C@@]3(c2ccc1)[C@H](c1ccccc1)[C@@H](N(=O)=O)[C@H](C3)C=C
• Title of publication: Palladium-catalysed ring-opening [3 + 2]-annulation of spirovinylcyclopropyl oxindole to diastereoselectively access spirooxindoles.
• Authors of publication: Xiao, Jun-An; Cheng, Xiu-Liang; Li, Yu-Chun; He, Yi-Miao; Li, Jin-Lian; Liu, Zhi-Ping; Xia, Peng-Ju; Su, Wei; Yang, Hua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 103 - 107
• a: 8.9496 ± 0.0003 Å
• b: 9.6224 ± 0.0003 Å
• c: 14.1054 ± 0.0005 Å
• α: 100.823 ± 0.0011°
• β: 90.1216 ± 0.0011°
• γ: 110.257 ± 0.001°
• Cell volume: 1116.34 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No