Information card for entry 4516938

Structure parameters

• Formula: C38 H26 Cl N3 O4
• Calculated formula: C38 H26 Cl N3 O4
• SMILES: Clc1ccc([C@H]2[C@H]3N4[C@@H](Cc5c([C@H]4NC\3=C\3C(=O)c4c(cccc4)C3=O)cccc5)C32C(=O)c2c(C3=O)cccc2)cc1.N#CC.Clc1ccc([C@@H]2[C@@H]3N4[C@H](Cc5c([C@@H]4NC\3=C\3C(=O)c4c(cccc4)C3=O)cccc5)C32C(=O)c2c(C3=O)cccc2)cc1.N#CC
• Title of publication: Tandem Double [3 + 2] Cycloaddition Reactions at Both C-1 and C-3 Atoms of <i>N</i>-Cyanomethylisoquinolinium Ylide.
• Authors of publication: Shi, Rong-Guo; Sun, Jing; Yan, Chao-Guo
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 7820 - 7830
• a: 11.8189 ± 0.0015 Å
• b: 12.2358 ± 0.0015 Å
• c: 12.625 ± 0.0016 Å
• α: 103.752 ± 0.004°
• β: 94.826 ± 0.004°
• γ: 118.541 ± 0.004°
• Cell volume: 1515.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0859
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No