Information card for entry 4029035

Structure parameters

• Formula: C26 H22 Cl N O4
• Calculated formula: C26 H22 Cl N O4
• SMILES: c1(ccc(cc1)C(=O)[C@]12[C@@](C1)(C(=O)OCC)Oc1c([C@H]2Nc2ccccc2)cccc1)Cl.c1(ccc(cc1)C(=O)[C@@]12[C@](C1)(C(=O)OCC)Oc1c([C@@H]2Nc2ccccc2)cccc1)Cl
• Title of publication: Stereoselective Cascade Formal Nucleophilic Substitution and Mannich Reaction of Ethyl 2-Aroyl-1-chlorocyclopropanecarboxylates.
• Authors of publication: Zhang, Min; Luo, Fan; Gong, Yuefa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1335
• a: 10.33 ± 0.002 Å
• b: 11.014 ± 0.003 Å
• c: 20.136 ± 0.004 Å
• α: 90°
• β: 103.909 ± 0.003°
• γ: 90°
• Cell volume: 2223.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No