Information card for entry 1562742

Structure parameters

• Formula: C68 H100 F4 N6 O21 S4
• Calculated formula: C68 H100 F4 N6 O21 S4
• Title of publication: Discovery of a Candidate Containing an (S)-3,3-Difluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden Scaffold as a Highly Potent Pan-Inhibitor of the BCR-ABL Kinase Including the T315I-Resistant Mutant for the Treatment of Chronic Myeloid Leukemia
• Authors of publication: Zhang, Dongfeng; Li, Peng; Gao, Yongxin; Song, Yaoyao; Zhu, Yaqin; Su, Hong; Yang, Beibei; Li, Li; Li, Gang; Gong, Ningbo; Lu, Yang; Shao, Huanjie; Yu, Chunrong; Huang, Haihong
• Journal of publication: Journal of Medicinal Chemistry
• Year of publication: 2021
• a: 32.412 ± 0.012 Å
• b: 6.476 ± 0.003 Å
• c: 23.549 ± 0.008 Å
• α: 90°
• β: 132.313 ± 0.005°
• γ: 90°
• Cell volume: 3655 ± 3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No