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Information card for entry 2105812
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| Coordinates | 2105812.cif |
|---|---|
| Structure factors | 2105812.hkl |
| Original IUCr paper | HTML |
| Common name | Clarithromycin |
|---|---|
| Chemical name | 6-O-Methylerythromycin A |
| Formula | C38 H69 N O13 |
| Calculated formula | C38 H69 N O13 |
| SMILES | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC |
| Title of publication | Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions |
| Authors of publication | Habermehl, Stefan; Mörschel, Philipp; Eisenbrandt, Pierre; Hammer, Sonja M.; Schmidt, Martin U. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 347 - 359 |
| a | 20.14922 ± 0.00038 Å |
| b | 23.95453 ± 0.0005 Å |
| c | 8.85344 ± 0.00021 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4273.25 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 R(I) for significantly intense reflections | 0.008 |
| Goodness-of-fit parameter for all reflections | 1.535 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181877 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/58. |
2105812.cif 2105812.hkl |
| 180916 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/58. |
2105812.cif 2105812.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105812.cif 2105812.hkl |
| 108736 | 2014-04-03 | cif/ hkl/ Adding structures of 2105811, 2105812 via cif-deposit CGI script. |
2105812.cif 2105812.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.