Information card for entry 4022540

Structure parameters

• Chemical name: 2,5-dimethyl-(1-toluene-4sulphonyl)-1,2,3,4,5,6-hexahydro[1]pyrindin-7-one
• Formula: C17 H21 N O3 S
• Calculated formula: C17 H21 N O3 S
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)C2=C(CC[C@H]1C)[C@@H](CC2=O)C.N1(S(=O)(=O)c2ccc(cc2)C)C2=C(CC[C@@H]1C)[C@H](CC2=O)C
• Title of publication: New Synthetic Approach to Cyclopenta-Fused Heterocycles Based upon a Mild Nazarov Reaction
• Authors of publication: Ernesto G. Occhiato; Cristina Prandi; Alessandro Ferrali; Antonio Guarna; Paolo Venturello
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9728 - 9741
• a: 7.528 ± 0.002 Å
• b: 27.765 ± 0.005 Å
• c: 8.662 ± 0.002 Å
• α: 90 ± 0.01°
• β: 112.3 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 1675.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No