Information card for entry 7222209

Structure parameters

• Formula: C25 H24 N4 O5
• Calculated formula: C25 H25 N5 O4
• SMILES: C1CCCC(=O)N1c1ccc(cc1)N1CCc2c(C1=O)n(c1ccc(cc1)OC)nc2C(=O)N
• Title of publication: Determination of potential main sites of apixaban binding in human serum albumin by combined spectroscopic and docking investigations
• Authors of publication: Wang, Qing; Sun, Qiaomei; Tang, Peixiao; Tang, Bin; He, Jiawei; Ma, Xiaoli; Li, Hui
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.2208 ± 0.0004 Å
• b: 13.8422 ± 0.0006 Å
• c: 15.7529 ± 0.0006 Å
• α: 90°
• β: 92.927 ± 0.003°
• γ: 90°
• Cell volume: 2225.79 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No