Information card for entry 1555324

Structure parameters

• Formula: C51 H53 Cl2 N5 O3
• Calculated formula: C51 H53 Cl2 N5 O3
• SMILES: c12cc(ccc1N(C(=O)C12C(=C2C(=C(/C(=N\c3c(cccc3C)C)N2c2c(cccc2C)C)Nc2c(cccc2C)C)N1c1c(cccc1C)C)C(=O)OCC)C)C.C(Cl)Cl
• Title of publication: Indium(III) Chloride-Catalyzed Isocyanide Insertion Reaction to Construct Complex Spirooxindole.
• Authors of publication: Tian, Yaming; Tian, Lumin; He, Xiang; Li, Chunju; Jia, Xueshun; Li, Jian
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4874 - 4877
• a: 11.813 ± 0.009 Å
• b: 18.382 ± 0.014 Å
• c: 21.241 ± 0.016 Å
• α: 90°
• β: 92.944 ± 0.011°
• γ: 90°
• Cell volume: 4606 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1909
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.3239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No