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Information card for entry 2017775
Preview
| Coordinates | 2017775.cif |
|---|---|
| Structure factors | 2017775.hkl |
| Original IUCr paper | HTML |
| Formula | C41 H77.77 N2 O15.88 |
|---|---|
| Calculated formula | C41 H77.768 N2 O15.884 |
| SMILES | COCCOCO/N=C1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C.O |
| Title of publication | Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin |
| Authors of publication | Holstein, J. J.; Luger, P.; Kalinowski, R.; Mebs, S.; Paulman, C.; Dittrich, B. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | 568 - 577 |
| a | 11.624 ± 0.002 Å |
| b | 16.748 ± 0.003 Å |
| c | 24.018 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4675.8 ± 1.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0226 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for all reflections included in the refinement | 0.0168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.5901 |
| Diffraction radiation wavelength | 0.56 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017775.cif 2017775.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017775.cif 2017775.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017775.cif 2017775.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017775.cif 2017775.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017775.cif 2017775.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017775.cif 2017775.hkl |
| 4092 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017772, 2017773, 2017774, 2017775, 2017776, 2017777, 2017778, 2017779, 2017780, 2017781, 2017782, 2017783, 2017784 via cif-deposit CGI script. |
2017775.cif |
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Users of the data should acknowledge the original authors of the
structural data.