Information card for entry 7240206

Structure parameters

• Formula: C21 H19 Cl N6 O2
• Calculated formula: C21 H19 Cl N6 O2
• SMILES: Clc1ccc(C(=O)Nc2cnc(N3CCN(C(=O)c4nccnc4)CC3)cc2)cc1
• Title of publication: Seeking potent anti-tubercular agents: design and synthesis of substituted-N-(6-(4-(pyrazine-2-carbonyl)piperazine/homopiperazine-1-yl)pyridin-3-yl)benzamide derivatives as anti-tubercular agents
• Authors of publication: Srinivasarao, Singireddi; Nandikolla, Adinarayana; Suresh, Amaroju; Calster, Kevin Van; De Voogt, Linda; Cappoen, Davie; Ghosh, Balaram; Aggarwal, Himanshu; Murugesan, Sankaranarayanan; Chandra Sekhar, Kondapalli Venkata Gowri
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 12272 - 12288
• a: 5.6978 ± 0.0001 Å
• b: 21.2347 ± 0.0003 Å
• c: 16.1672 ± 0.0002 Å
• α: 90°
• β: 98.561 ± 0.001°
• γ: 90°
• Cell volume: 1934.29 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0284
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No