Information card for entry 4516937

Structure parameters

• Formula: C38 H28 Cl2 N2 O4
• Calculated formula: C38 H28 Cl2 N2 O4
• SMILES: [C@H]12Cc3ccccc3[C@@H]3N2[C@@H](/C(=C2\C(=O)c4ccccc4C2=O)N3)[C@@H](C21C(=O)c1ccccc1C2=O)c1ccc(C)cc1.C(Cl)Cl.[C@@H]12Cc3ccccc3[C@H]3N2[C@H](/C(=C2\C(=O)c4ccccc4C2=O)N3)[C@H](C21C(=O)c1ccccc1C2=O)c1ccc(C)cc1.C(Cl)Cl
• 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: 11.995 ± 0.006 Å
• b: 12.221 ± 0.008 Å
• c: 12.496 ± 0.008 Å
• α: 71.77 ± 0.02°
• β: 84.647 ± 0.014°
• γ: 62.2 ± 0.05°
• Cell volume: 1536 ± 1.8 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: 0.2434
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No