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Information card for entry 2231773
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| Coordinates | 2231773.cif |
|---|---|
| Structure factors | 2231773.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 9-Hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14- dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
|---|---|
| Formula | C19 H29 N O4 |
| Calculated formula | C19 H29 N O4 |
| SMILES | [C@@H]12[C@@](CCC=C([C@H](C[C@H]3[C@H]1OC(=O)[C@@H]3CN1CCCC1)O)C)(C)O2 |
| Title of publication | 9-Hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
| Authors of publication | Moumou, Mohamed; Benharref, Ahmed; Avignant, Daniel; Oudahmane, Abdelghani; Akssira, Mohamed; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2226 - o2227 |
| a | 8.1389 ± 0.0006 Å |
| b | 10.1788 ± 0.0007 Å |
| c | 21.7669 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1803.3 ± 0.2 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 for all reflections | 0.1025 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| 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. |
2231773.cif 2231773.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. |
2231773.cif 2231773.hkl |
| 181239 | 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 2/23/17. |
2231773.cif 2231773.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. |
2231773.cif 2231773.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231773.cif 2231773.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. | 2231773.cif 2231773.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231773.cif 2231773.hkl |
| 27913 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231773 via cif-deposit CGI script. |
2231773.cif |
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Users of the data should acknowledge the original authors of the
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