Information card for entry 4038064

Structure parameters

• Formula: C22 H22 Br N5
• Calculated formula: C22 H22 Br N5
• Title of publication: Oxone-DMSO Triggered Methylene Insertion and C(sp²)-C(sp³)-H-C(sp²) Bond Formation to Access Functional Bis-Heterocycles.
• Authors of publication: Kour, Jaspreet; Venkateswarlu, Vunnam; Verma, Praveen K.; Hussain, Yaseen; Dubey, Gurudutt; Bharatam, Prasad V.; Sahoo, Subash C.; Sawant, Sanghapal D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4951 - 4962
• a: 5.7052 ± 0.0002 Å
• b: 48.2715 ± 0.0012 Å
• c: 7.5578 ± 0.0002 Å
• α: 90°
• β: 106.145 ± 0.003°
• γ: 90°
• Cell volume: 1999.32 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No