Information card for entry 1554707

Structure parameters

• Formula: C22 H26 Cl N5 O9
• Calculated formula: C22 H26 Cl N5 O9
• SMILES: Clc1ncnc2N([C@@H]3N(c12)[C@@H](NC(=O)CCC(=O)OC)CC3(C(=O)OC)C(=O)OC)/C=C/C(=O)OCC.Clc1ncnc2N([C@H]3N(c12)[C@H](NC(=O)CCC(=O)OC)CC3(C(=O)OC)C(=O)OC)/C=C/C(=O)OCC
• Title of publication: Chemoselective asymmetric dearomative [3 + 2] cycloaddition reactions of purines with aminocyclopropanes
• Authors of publication: Hao, Er-Jun; Fu, Dan-Dan; Wang, Dong-Chao; Zhang, Tao; Qu, Gui-Rong; Li, Gong-Xin; Lan, Yu; Guo, Hai-Ming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 863
• a: 14.6444 ± 0.0002 Å
• b: 19.027 ± 0.0003 Å
• c: 9.2992 ± 0.0001 Å
• α: 90°
• β: 98.115 ± 0.001°
• γ: 90°
• Cell volume: 2565.17 ± 0.06 ų
• Cell temperature: 291.42 ± 0.1 K
• Ambient diffraction temperature: 291.42 ± 0.1 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: 0.0747
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No