Information card for entry 4516888

Structure parameters

• Formula: C26 H22 Cl2 N2 O
• Calculated formula: C26 H22 Cl2 N2 O
• SMILES: Clc1ccc(N2[C@@H](CC3=C(C2=O)CCN3c2ccc(cc2)C)c2c(Cl)cccc2)cc1
• Title of publication: Ammonium Acetate-Promoted One-Pot Tandem Aldol Condensation/Aza-Addition Reactions: Synthesis of 2,3,6,7-Tetrahydro-1<i>H</i>-pyrrolo[3,2-<i>c</i>]pyridin-4(5<i>H</i>)-ones.
• Authors of publication: Zhang, Zhiguo; Gao, Xiaolong; Wan, Yameng; Huang, Yuanyuan; Huang, Guoqing; Zhang, Guisheng
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 6844 - 6851
• a: 11.183 ± 0.0003 Å
• b: 11.7285 ± 0.0003 Å
• c: 16.6352 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2181.87 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0411
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No