Information card for entry 4035620

Structure parameters

• Formula: C21 H20 Br N O3 S
• Calculated formula: C21 H20 Br N O3 S
• SMILES: Brc1c2c(cc3CN(S(=O)(=O)c4ccc(cc4)C)CCc13)ccc(OC)c2
• Title of publication: Experiment and Computational Study on the Regioselectivity of Nucleophilic Addition to Unsymmetrical p-Benzynes Derived from Bergman Cyclization of Enediynes.
• Authors of publication: Das, Eshani; Basak, Shyam; Anoop, Anakuthil; Basak, Amit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7730 - 7740
• a: 10.674 Å
• b: 8.724 Å
• c: 19.899 Å
• α: 90°
• β: 90.82°
• γ: 90°
• Cell volume: 1852.81 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No