Information card for entry 4508160

Structure parameters

• Formula: C32 H27 F2 N5 O6 S
• Calculated formula: C32 H27 F2 N5 O6 S
• SMILES: c1ccccc1c1c[nH]c2c1c(cc[nH+]2)Oc1c(cc(cc1)NC(=O)C1C(=O)N(N(C=1C)C)c1ccc(cc1)F)F.S(=O)(=O)([O-])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: 11.9663 ± 0.0007 Å
• b: 9.3052 ± 0.0006 Å
• c: 26.9046 ± 0.0016 Å
• α: 90°
• β: 95.223 ± 0.001°
• γ: 90°
• Cell volume: 2983.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No