Information card for entry 4026869

Structure parameters

• Formula: C27 H23 Br N2 O3 S2
• Calculated formula: C27 H23 Br N2 O3 S2
• SMILES: BrC[C@H]1C=C([C@H](c2ccccc2)N1S(=O)(=O)c1cccc2c1nccc2)S(c1ccc(cc1)C)=O
• Title of publication: An Approach to the Stereoselective Synthesis of Enantiopure Dihydropyrroles and Aziridines from a Common Sulfinyl-Sulfinamide Intermediate
• Authors of publication: Alma Viso; Roberto Fernández de la Pradilla; Mercedes Ureña; Robert H. Bates; Miguel A. del Águila; Ignacio Colomer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 525 - 542
• a: 9.5539 ± 0.0002 Å
• b: 11.8301 ± 0.0002 Å
• c: 22.8098 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2578.05 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No