Information card for entry 7056417

Structure parameters

• Formula: C19 H17 N O4 S
• Calculated formula: C19 H17 N O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)c1c([nH]c(C(=O)OC)c1)c1ccccc1
• Title of publication: Integration of Oxidative Arylation with Sulfonyl Migration: One-Pot Tandem Synthesis of Densely Functionalized (NH)-Pyrroles
• Authors of publication: Laha, Joydev K.; Sharma, Shubhra; Bhimpuria, Rohan A.; Dayal, Neetu; Dubey, Gurudutt; Bharatam, Prasad. V.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 8791 - 8803
• a: 6.559 ± 0.005 Å
• b: 8.777 ± 0.005 Å
• c: 15.493 ± 0.005 Å
• α: 94.087 ± 0.005°
• β: 91.473 ± 0.005°
• γ: 92.143 ± 0.005°
• Cell volume: 888.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1314
• 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