Information card for entry 4033693

Structure parameters

• Formula: C6 H6 N6 O6 S6
• Calculated formula: C21 H19 N O3 S
• Title of publication: How To Achieve High Regioselectivity in Barrier-less Nucleophilic Addition to p-Benzynes Generated via Bergman Cyclization of Unsymmetrical Cyclic Azaenediyne?
• Authors of publication: Das, Eshani; Basak, Shyam; Anoop, Anakuthil; Chand, Santanu; Basak, Amit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2911 - 2921
• a: 8.616 ± 0.006 Å
• b: 9.784 ± 0.007 Å
• c: 10.822 ± 0.007 Å
• α: 84.06 ± 0.02°
• β: 86.84 ± 0.02°
• γ: 86.69 ± 0.02°
• Cell volume: 904.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3391
• Residual factor for significantly intense reflections: 0.2206
• Weighted residual factors for significantly intense reflections: 0.4689
• Weighted residual factors for all reflections included in the refinement: 0.5284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No