Information card for entry 4035625

Structure parameters

• Formula: C19 H15 Br N2 O4 S
• Calculated formula: C19 H15 Br N2 O4 S
• SMILES: Brc1c2c(CN(S(=O)(=O)c3ccc(N(=O)=O)cc3)CC2)cc2c1cccc2
• 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: 13.362 ± 0.003 Å
• b: 12.695 ± 0.003 Å
• c: 10.481 ± 0.002 Å
• α: 90 ± 0.03°
• β: 92.45 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 1776.3 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No