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Information card for entry 2233776
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| Coordinates | 2233776.cif |
|---|---|
| Structure factors | 2233776.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Ergotaminine |
|---|---|
| Chemical name | (6a<i>R</i>,9<i>S</i>)-<i>N</i>-[(2<i>R</i>,5<i>S</i>,10a<i>S</i>, 10b<i>S</i>)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8<i>H</i>- oxazolo[3,2-<i>a</i>]pyrrolo[2,1-<i>c</i>]pyrazin-2-yl]-7-methyl- 4,6,6a,7,8,9-hexahydroindolo[4,3-<i>fg</i>]quinoline-9-carboxamide |
| Formula | C33 H35 N5 O5 |
| Calculated formula | C33 H35 N5 O5 |
| SMILES | O1[C@]2(O)N(C(=O)[C@@]1(NC(=O)[C@@H]1CN([C@@H]3Cc4c[nH]c5c4c(C3=C1)ccc5)C)C)[C@H](C(=O)N1[C@H]2CCC1)Cc1ccccc1 |
| Title of publication | Ergotaminine |
| Authors of publication | Merkel, Stefan; Köppen, Robert; Koch, Matthias; Emmerling, Franziska; Nehls, Irene |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o610 - o611 |
| a | 10.974 ± 0.003 Å |
| b | 9.662 ± 0.002 Å |
| c | 14.45 ± 0.004 Å |
| α | 90° |
| β | 105.059 ± 0.015° |
| γ | 90° |
| Cell volume | 1479.5 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233776.cif 2233776.hkl |
| 181259 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/37. |
2233776.cif 2233776.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233776.cif 2233776.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233776.cif 2233776.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. | 2233776.cif 2233776.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233776.cif 2233776.hkl |
| 51023 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233776 via cif-deposit CGI script. |
2233776.cif |
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Users of the data should acknowledge the original authors of the
structural data.