Information card for entry 7117324

Structure parameters

• Formula: C29 H29 Br N2 O3
• Calculated formula: C29 H29 Br N2 O3
• SMILES: Brc1cc2c(nc(OC)c(c2)[C@@H](c2ccccc2)[C@@]2(O)[C@@H](COc3ccccc23)CN(C)C)cc1.Brc1cc2c(nc(OC)c(c2)[C@H](c2ccccc2)[C@]2(O)[C@H](COc3ccccc23)CN(C)C)cc1
• Title of publication: Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207
• Authors of publication: Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1554
• a: 10.747 ± 0.003 Å
• b: 10.565 ± 0.004 Å
• c: 23.94 ± 0.006 Å
• α: 90°
• β: 111.837 ± 0.011°
• γ: 90°
• Cell volume: 2523.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.098
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No