Information card for entry 7107043

Structure parameters

• Formula: C21 H19 Cl N2 O3 S2
• Calculated formula: C21 H19 Cl N2 O3 S2
• SMILES: Clc1ccc(cc1)[C@@H]1CC(=O)C(=C2SCCS2)[C@H]2[C@@]1(NC=C2C#N)C(=O)OCC.Clc1ccc(cc1)[C@H]1CC(=O)C(=C2SCCS2)[C@@H]2[C@]1(NC=C2C#N)C(=O)OCC
• Title of publication: Tandem [5 + 1] annulation-isocyanide cyclization: efficient synthesis of hydroindolones
• Authors of publication: He Wang; Yu-Long Zhao; Chuan-Qing Ren; Aboubacar Diallo; Qun Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12316
• a: 40.139 ± 0.006 Å
• b: 9.4559 ± 0.0013 Å
• c: 11.1246 ± 0.0014 Å
• α: 90°
• β: 100.587 ± 0.002°
• γ: 90°
• Cell volume: 4150.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No