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Information card for entry 2229892
Preview
| Coordinates | 2229892.cif |
|---|---|
| Structure factors | 2229892.hkl |
| Original IUCr paper | HTML |
| Common name | 14-Benzoylmesaconine hydrochloride methanol monosolvate |
|---|---|
| Chemical name | 8-benzoyloxy-4,9,11,11a-tetrahydroxy-6,10,13-trimethoxy-3-methoxymethyl- 1-methyltetradecahydro-1<i>H</i>-3,6a,12-(epiethane-1,1,2-triyl)-7,9- methanonaphtho[2,3-<i>b</i>]azocin-1-ium chloride methanol monosolvate |
| Formula | C32 H48 Cl N O11 |
| Calculated formula | C32 H48 Cl N O11 |
| SMILES | O=C(O[C@@H]1[C@H]2[C@H]3C[C@]1(O)[C@@H](OC)[C@H](O)[C@]2(O)[C@@H]1[C@H]2[NH+](C[C@]4([C@H]([C@@]32[C@@H](OC)C[C@H]4O)[C@H]1OC)COC)C)c1ccccc1.[Cl-].OC |
| Title of publication | 14-Benzoylmesaconine hydrochloride methanol monosolvate |
| Authors of publication | Mu, Yan; Li, Lin; Wei, Hai-Liu; Kuang, Tong-Chun; Hu, Song-Qing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o974 - o975 |
| a | 12.919 ± 0.003 Å |
| b | 15.748 ± 0.003 Å |
| c | 16.045 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3264.3 ± 1.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.097 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 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 2/22/98. |
2229892.cif 2229892.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. |
2229892.cif 2229892.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229892.cif 2229892.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. | 2229892.cif 2229892.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229892.cif 2229892.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229892.cif 2229892.hkl |
| 19371 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229892 via cif-deposit CGI script. |
2229892.cif |
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Users of the data should acknowledge the original authors of the
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