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Information card for entry 7222209
Preview
| Coordinates | 7222209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 157792 (current) | 2015-09-18 | cif/ Adding structures of 7222209 via cif-deposit CGI script. |
7222209.cif |
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Users of the data should acknowledge the original authors of the
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