Information card for entry 4035618

Structure parameters

• Formula: C84 H80 Br4 N4 O12 S4
• Calculated formula: C84 H80 Br4 N4 O12 S4
• 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: 16.583 ± 0.003 Å
• b: 8.866 ± 0.002 Å
• c: 14.163 ± 0.003 Å
• α: 90 ± 0.03°
• β: 105.46 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 2007 ± 0.8 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: 0.1689
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No