Information card for entry 1549663

Structure parameters

• Formula: C22 H21 N O3 S
• Calculated formula: C22 H21 N O3 S
• SMILES: S(=O)(=O)([C@H]1C[C@@H](Nc2c1cc(OC)cc2)c1ccccc1)c1ccccc1.S(=O)(=O)([C@@H]1C[C@H](Nc2c1cc(OC)cc2)c1ccccc1)c1ccccc1
• Title of publication: Photocatalytic reverse polarity Povarov reaction.
• Authors of publication: Leitch, Jamie A.; Fuentes de Arriba, Angel L.; Tan, Joanne; Hoff, Oskar; Martínez, Carlos M; Dixon, Darren J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 32
• Pages of publication: 6653 - 6658
• a: 9.3819 ± 0.0002 Å
• b: 10.3076 ± 0.0002 Å
• c: 10.6318 ± 0.0003 Å
• α: 90.7648 ± 0.0007°
• β: 114.212 ± 0.0009°
• γ: 100.138 ± 0.001°
• Cell volume: 918.87 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0449
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No