Information card for entry 4508157

Structure parameters

• Formula: C31 H23 F2 N5 O3
• Calculated formula: C31 H23 F2 N5 O3
• SMILES: Fc1ccc(cc1)n1n(c(c(c1=O)C(=O)Nc1cc(c(cc1)Oc1ccnc2c1c(c[nH]2)c1ccccc1)F)C)C
• Title of publication: Multicomponent System of NPS-1034, an Orally Administered Lung Cancer Drug Candidate, with Sulfonic Acids and Solid State Characterization
• Authors of publication: Lee, Jangmi; Park, Suzie; Yoon, Seon-Joo; Jung, Yong Woo; Byun, Youngjoo; Yuk, Soon Hong; Jeon, Min Keyong; Kang, Sung Kwon; Lee, Eun Hee
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3958
• a: 11.0376 ± 0.0003 Å
• b: 20.3212 ± 0.0004 Å
• c: 11.8282 ± 0.0003 Å
• α: 90°
• β: 103.939 ± 0.002°
• γ: 90°
• Cell volume: 2574.91 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1288
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No