Information card for entry 4035622

Structure parameters

• Formula: C22 H20 Br N O4 S
• Calculated formula: C22 H20 Br N O4 S
• SMILES: Brc1c2c(cc3c1CCN(S(=O)(=O)c1ccc(cc1)C)C3)cc(cc2)C(=O)OC
• 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: 12.501 ± 0.003 Å
• b: 9.83 ± 0.002 Å
• c: 16.624 ± 0.003 Å
• α: 90 ± 0.03°
• β: 96.1 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 2031.3 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0969
• 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