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Information card for entry 7126899
Preview
| Coordinates | 7126899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Crizotinib |
|---|---|
| Formula | C21 H22 Cl2 F N5 O |
| Calculated formula | C21 H22 Cl2 F N5 O |
| SMILES | Clc1c([C@H](Oc2c(ncc(c2)c2cn(nc2)C2CCNCC2)N)C)c(Cl)ccc1F |
| Title of publication | A general method for cultivating single crystals from melt microdroplets. |
| Authors of publication | Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 69 |
| Pages of publication | 9950 - 9953 |
| a | 15.2412 ± 0.0004 Å |
| b | 10.1051 ± 0.0003 Å |
| c | 14.0138 ± 0.0004 Å |
| α | 90° |
| β | 100.491 ± 0.003° |
| γ | 90° |
| Cell volume | 2122.24 ± 0.11 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.1754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255964 (current) | 2020-09-06 | cif/ Updating files of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 Original log message: Adding full bibliography for 7126896--7126915.cif. |
7126899.cif |
| 254291 | 2020-07-15 | cif/ Adding structures of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 via cif-deposit CGI script. |
7126899.cif |
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Users of the data should acknowledge the original authors of the
structural data.