Information card for entry 7056545

Structure parameters

• Chemical name: 6a-Hydroxy-1-methyl-4-phenyl-2,3,6,6a-tetrahydro-1H,4H,11H-3a,6-methanoindeno [2',1':4,5]thiopyrano[4,3-b]pyrrole-11,12-dione
• Formula: C22 H19 N O3 S
• Calculated formula: C22 H19 N O3 S
• SMILES: c1(ccccc1)[C@@H]1[C@@]23C(=O)[C@@H]([C@]4([C@@]3(C(=O)c3ccccc43)N(CC2)C)O)S1.c1(ccccc1)[C@H]1[C@]23C(=O)[C@H]([C@@]4([C@]3(C(=O)c3ccccc43)N(CC2)C)O)S1
• Title of publication: Synthesis of penta- and tetra-cyclic cage-like compounds and dispiro heterocycles through microwave-assisted solvent-free multi-component domino reactions
• Authors of publication: Seeni, Maharani; Vivek Kumar, Sundaravel; Almansour, Abdulrahman Ibrahim; Kumar, Raju; K, Anitha; Raju, Ranjith Kumar
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 11009 - 11015
• a: 11.7935 ± 0.001 Å
• b: 12.3784 ± 0.001 Å
• c: 24.81 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3621.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No