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Information card for entry 2226340
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| Coordinates | 2226340.cif |
|---|---|
| Structure factors | 2226340.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 3-Deoxyaconitine |
|---|---|
| Chemical name | 8β-acetoxy-14α-benzoyloxy-<i>N</i>-ethyl-13β,15α-dihydroxy-1α,6α,16β- trimethoxy-4β-methoxymethyleneaconitane |
| Formula | C34 H47 N O10 |
| Calculated formula | C34 H47 N O10 |
| SMILES | O(C[C@@]12CC[C@H](OC)[C@]34[C@@H]1[C@@H](OC)[C@H]([C@]1(OC(=O)C)[C@@H]5[C@H]3C[C@@](O)([C@@H]5OC(=O)c3ccccc3)[C@@H](OC)[C@@H]1O)[C@H]4N(C2)CC)C |
| Title of publication | 3-Deoxyaconitine from the root of <i>Aconitum Carmichaeli</i> Debx. |
| Authors of publication | Gao, Feng; Zhu, Shou-An; Xiong, Shi-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1342 |
| a | 12.039 ± 0.003 Å |
| b | 15.805 ± 0.004 Å |
| c | 17.32 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3295.6 ± 1.3 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 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 | 0.1547 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.2081 |
| Weighted residual factors for all reflections included in the refinement | 0.2454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226340.cif 2226340.hkl |
| 181184 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/63. |
2226340.cif 2226340.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226340.cif 2226340.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226340.cif 2226340.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. | 2226340.cif 2226340.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226340.cif 2226340.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226340.cif 2226340.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226340.cif 2226340.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226340.cif |
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Users of the data should acknowledge the original authors of the
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