Information card for entry 4036428

Structure parameters

• Formula: C25 H18.67 Cl N3 O2.34
• Calculated formula: C25 H18 Cl N3 O2.336
• SMILES: Clc1ccc(N2N=C([C@@]3([C@@]4(c5c(NC4=O)cccc5)[C@H]3c3ccccc3)C2=O)C)cc1.Clc1ccc(N2N=C([C@]3([C@]4(c5c(NC4=O)cccc5)[C@@H]3c3ccccc3)C2=O)C)cc1.O
• Title of publication: Construction of Spirocyclopropane-Linked Heterocycles Containing Both Pyrazolones and Oxindoles through Michael/Alkylation Cascade Reactions.
• Authors of publication: Li, Jun-Hua; Feng, Ting-Fan; Du, Da-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11369 - 11377
• a: 12.649 ± 0.004 Å
• b: 11.438 ± 0.003 Å
• c: 14.333 ± 0.004 Å
• α: 90°
• β: 91.207 ± 0.005°
• γ: 90°
• Cell volume: 2073.2 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No