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Information card for entry 2230526
Preview
| Coordinates | 2230526.cif |
|---|---|
| Structure factors | 2230526.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Neoline |
|---|---|
| Chemical name | (1α,6α,14α,16β)-<i>N</i>-ethyl-6,16- dimethoxy-4-methoxymethylaconitane-1,8,14-triol |
| Formula | C24 H39 N O6 |
| Calculated formula | C24 H39 N O6 |
| SMILES | COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O |
| Title of publication | Neoline from <i>Aconitum flavum</i> Hand |
| Authors of publication | Liu, Wei; Gou, Xiong-Jun; Song, Qin; Chen, Feng-Zheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1435 |
| a | 9.5423 ± 0.0006 Å |
| b | 13.4727 ± 0.0009 Å |
| c | 18.4251 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2368.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1696 |
| Weighted residual factors for all reflections included in the refinement | 0.1768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2230526.cif 2230526.hkl |
| 181227 | 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 2/23/05. |
2230526.cif 2230526.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. |
2230526.cif 2230526.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230526.cif 2230526.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. | 2230526.cif 2230526.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230526.cif 2230526.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230526.cif 2230526.hkl |
| 22520 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230526 via cif-deposit CGI script. |
2230526.cif |
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Users of the data should acknowledge the original authors of the
structural data.