Information card for entry 4035619

Structure parameters

• Formula: C20 H18 Br N O2 S
• Calculated formula: C20 H18 Br N O2 S
• SMILES: Brc1c2c(cc3c1cccc3)CCN(S(=O)(=O)c1ccc(cc1)C)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: 7.47 ± 0.007 Å
• b: 8.825 ± 0.009 Å
• c: 14.677 ± 0.015 Å
• α: 106.34 ± 0.03°
• β: 98.72 ± 0.04°
• γ: 98.1 ± 0.04°
• Cell volume: 900.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1989
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No