Information card for entry 7223007

Structure parameters

• Formula: C45 H35 N5 O4 S
• Calculated formula: C45 H35 N5 O4 S
• SMILES: S=C1N2N([C@H](CC32C(=O)c2ccccc2C3=O)C=C)[C@]2([C@@]3(N1)C(=O)N(c1c3cc(cc1)C)Cc1ccccc1)C(=O)N(c1c2cccc1)Cc1ccccc1.S=C1N2N([C@@H](CC32C(=O)c2ccccc2C3=O)C=C)[C@@]2([C@]3(N1)C(=O)N(c1c3cc(cc1)C)Cc1ccccc1)C(=O)N(c1c2cccc1)Cc1ccccc1
• Title of publication: Palladium-Catalyzed Asymmetric [3+2] Cycloaddition to Construct 1,3-Indandione and Oxindole-Fused Spiropyrazolidine Scaffolds
• Authors of publication: Shi, Min; Cao, Bo; Mei, Liangyong; Li, Xiaoge
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 21.457 ± 0.003 Å
• b: 17.435 ± 0.003 Å
• c: 22.102 ± 0.003 Å
• α: 90°
• β: 101.295 ± 0.003°
• γ: 90°
• Cell volume: 8108 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No