Information card for entry 7157041

Structure parameters

• Chemical name: N-(3-(6,7-dihydro-5H-[1,2,3]triazolo[5',1':3,4][1,4]diazepino[1,2-a]indole-1-carbonyl)phenyl)acetamide
• Formula: C22 H19 N5 O2
• Calculated formula: C22 H19 N5 O2
• Title of publication: Catalyst-free facile synthesis of polycyclic indole/pyrrole substituted-1,2,3-triazoles.
• Authors of publication: Gour, Jitendra; Gatadi, Srikanth; Akunuri, Ravikumar; Yaddanapudi, Madhavi Venkata; Nengroo, Mushtaq Ahmad; Datta, Dipak; Chopra, Sidharth; Nanduri, Srinivas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 35
• Pages of publication: 8153 - 8165
• a: 14.4652 ± 0.0012 Å
• b: 15.665 ± 0.003 Å
• c: 8.435 ± 0.002 Å
• α: 90°
• β: 91.931 ± 0.007°
• γ: 90°
• Cell volume: 1910.3 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No