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Information card for entry 2233441
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| Coordinates | 2233441.cif |
|---|---|
| Structure factors | 2233441.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | Lysergol monohydrate |
|---|---|
| Chemical name | (7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3,2-<i>fg</i>]quinoline-9-yl)methanol monohydrate |
| Formula | C16 H20 N2 O2 |
| Calculated formula | C16 H20 N2 O2 |
| SMILES | OC[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(C2=C1)ccc4)C.O |
| Title of publication | Lysergol monohydrate |
| 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 | 2 |
| Pages of publication | o523 |
| a | 7.6234 ± 0.0012 Å |
| b | 12.3803 ± 0.0019 Å |
| c | 15.877 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1498.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 for all reflections | 0.1041 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0445 |
| Weighted residual factors for all reflections included in the refinement | 0.0515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.791 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233441.cif 2233441.hkl |
| 201979 | 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. |
2233441.cif 2233441.hkl |
| 181256 | 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 2/23/34. |
2233441.cif 2233441.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. |
2233441.cif 2233441.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233441.cif 2233441.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. | 2233441.cif 2233441.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233441.cif 2233441.hkl |
| 38234 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233441 via cif-deposit CGI script. |
2233441.cif |
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Users of the data should acknowledge the original authors of the
structural data.