Information card for entry 7159822

Structure parameters

• Formula: C20 H14 N2 O
• Calculated formula: C20 H14 N2 O
• SMILES: O=C(c1[nH]c2ncc(cc2c1)c1ccccc1)c1ccccc1
• Title of publication: Efficient and metal-free synthesis of 2-aroyl 7-azaindoles <i>via</i> thermally induced denitrogenative intramolecular annulation of 1,2,3,4-tetrazolopyridines.
• Authors of publication: Chamakiya, Chirag A.; Chothani, Savankumar R.; Joshi, Rupal J.; Bhalodia, Jasmin; Ambasana, Mrunal A.; Bapodra, Atul H.; Kapuriya, Naval
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 11
• Pages of publication: 2192 - 2196
• a: 4.045 ± 0.003 Å
• b: 12.408 ± 0.011 Å
• c: 15.626 ± 0.014 Å
• α: 80.01 ± 0.02°
• β: 88.13 ± 0.02°
• γ: 87.1 ± 0.02°
• Cell volume: 771.2 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No