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Information card for entry 2232999
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| Coordinates | 2232999.cif |
|---|---|
| Structure factors | 2232999.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>S</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,9<i>R</i>,10<i>R</i>, 11<i>S</i>,13<i>S</i>,14<i>S</i>,16<i>S</i>,17<i>R</i>)-<i>N</i>-methyl- 8,14-dihydroxy-1,16-trimethoxy-4-(methoxymethylene)aconitane |
|---|---|
| Formula | C24 H39 N O5 |
| Calculated formula | C24 H39 N O5 |
| SMILES | COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[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)OC |
| Title of publication | Talatisamine, a C~19~-diterpenoid alkaloid from Chinese traditional herbal `Chuanwu' |
| Authors of publication | Lei, Jun; Luo, Ya-Jun; Bian, Qing-Quan; Wang, Xiong-Qing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3145 - o3146 |
| a | 9.7124 ± 0.0004 Å |
| b | 13.9401 ± 0.0007 Å |
| c | 16.3729 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2216.76 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (current) | 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 2/23/29. |
2232999.cif 2232999.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. |
2232999.cif 2232999.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232999.cif 2232999.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. | 2232999.cif 2232999.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232999.cif 2232999.hkl |
| 31892 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232999 via cif-deposit CGI script. |
2232999.cif |
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Users of the data should acknowledge the original authors of the
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