Information card for entry 7055864

Structure parameters

• Chemical name: 1-((1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl)methyl)-N-3-diphenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
• Formula: C29 H28 Br N7 O2
• Calculated formula: C29 H28 Br N7 O2
• SMILES: Brc1ccc(n2nnc(c2)Cn2nc(c3c2CCN(C3)C(=O)Nc2ccccc2)c2ccccc2)cc1.OC
• Title of publication: Identification and development of pyrazolo[4,3-c]pyridine carboxamides as Mycobacterium tuberculosis pantothenate synthetase inhibitors
• Authors of publication: Amaroju, Suresh; Kalaga, Mahalakshmi Naidu; Srinivasarao, Singireddi; Napiórkowska, Agnieszka; Augustynowicz-Kopeć, Ewa; Murugesan, Sankaranarayanan; Chander, Subhash; Krishnan, Rangan; Chandra Sekhar, Kondapalli Venkata Gowri
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 347
• a: 7.8845 ± 0.0003 Å
• b: 11.9643 ± 0.0004 Å
• c: 14.9423 ± 0.0004 Å
• α: 102.268 ± 0.002°
• β: 101.916 ± 0.002°
• γ: 95.003 ± 0.003°
• Cell volume: 1334.95 ± 0.08 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93.15 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 significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No