Information card for entry 8106933

Structure parameters

• Chemical name: 3-(4-fluorophenyl)-11,13-dihydro-1H-benzo[h]indazolo[6,7-b] [1, 6]naphthyridin-12(6H)-one - dimethylformamide - water (1/2/1)
• Formula: C29 H31 F N6 O4
• Calculated formula: C29 H31 F N6 O4
• Title of publication: Crystal structure of 13-(4-fluorophenyl)-11,13-dihydro-1H-benzo[h]indazolo[6,7-b] [1, 6]naphthyridin-12(6H)-one — dimethylformamide — water (1/2/1), C29H31FN6O4
• Authors of publication: Xie, Heng-Shen; Wang, Jun-qiang; Su, Ling; Lu, Jing-yang; Zhao, Xiao-qian
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 541 - 543
• a: 12.405 ± 0.002 Å
• b: 11.5703 ± 0.0018 Å
• c: 19.459 ± 0.003 Å
• α: 90°
• β: 96.358 ± 0.002°
• γ: 90°
• Cell volume: 2775.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0577
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No