Information card for entry 1554708

Structure parameters

• Formula: C25 H22 Cl N5 O8
• Calculated formula: C25 H22 Cl N5 O8
• SMILES: Clc1ncnc2N([C@H]3N(c12)[C@H](N1C(=O)c2c(C1=O)cccc2)CC3(C(=O)OC)C(=O)OC)/C=C/C(=O)OCC.Clc1ncnc2N([C@@H]3N(c12)[C@@H](N1C(=O)c2c(C1=O)cccc2)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: 8.9522 ± 0.0004 Å
• b: 12.3288 ± 0.0005 Å
• c: 12.6211 ± 0.0005 Å
• α: 103.938 ± 0.003°
• β: 101.104 ± 0.004°
• γ: 102.417 ± 0.004°
• Cell volume: 1275.71 ± 0.1 ų
• Cell temperature: 291.69 ± 0.1 K
• Ambient diffraction temperature: 291.69 ± 0.1 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: 0.0608
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No