Information card for entry 4516796

Structure parameters

• Common name: (Z)-5''-(2-Chlorobenzylidene)-7'-(2-chlorophenyl)-7',7a'-dihydro- 1'H,2''H,3'H-dispiro[indoline-3,5'-pyrrolo[1,2-c]thiazole-6',3''- thiophene]-2,4'' (5''H)-dione
• Chemical name: (Z)-5''-(2-Chlorobenzylidene)-7'-(2-chlorophenyl)-7',7a'-dihydro- 1'H,2''H,3'H-dispiro[indoline-3,5'-pyrrolo[1,2-c]thiazole-6',3''- thiophene]-2,4'' (5''H)-dione
• Formula: C29 H22 Cl2 N2 O2 S2
• Calculated formula: C29 H22 Cl2 N2 O2 S2
• SMILES: Clc1ccccc1/C=C/1SC[C@@]2(C1=O)[C@]1(N3[C@@H]([C@H]2c2ccccc2Cl)CSC3)C(=O)Nc2ccccc12.Clc1ccccc1/C=C/1SC[C@]2(C1=O)[C@@]1(N3[C@H]([C@@H]2c2ccccc2Cl)CSC3)C(=O)Nc2ccccc12
• Title of publication: A One-Pot Multicomponent 1,3-Dipolar Cycloaddition Strategy: Combinatorial Synthesis of Dihydrothiophenone-Engrafted Dispiro Hybrid Heterocycles.
• Authors of publication: Anusha Rani, Mani; Vivek Kumar, Sundaravel; Malathi, Karuppiah; Muthu, Muthumani; Almansour, Abdulrahman I.; Suresh Kumar, Raju; Ranjith Kumar, Raju
• Journal of publication: ACS combinatorial science
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 308 - 314
• a: 10.4094 ± 0.0005 Å
• b: 11.0413 ± 0.0005 Å
• c: 23.4593 ± 0.0011 Å
• α: 90°
• β: 93.015 ± 0.002°
• γ: 90°
• Cell volume: 2692.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No