Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018459
Preview
| Coordinates | 2018459.cif |
|---|---|
| Structure factors | 2018459.hkl |
| Original IUCr paper | HTML |
| Chemical name | poly[[diaqua((2<i>S</i>,3<i>R</i>,4<i>S</i>)-3-ethenyl-2-(β-D- glucopyranosyloxy)-4-{[(1<i>S</i>)-2,3,4,9-tetrahydro-1<i>H</i>- pyrido[3,4-<i>b</i>]indol-2-ium-1-yl]methyl}-3,4-dihydro-2<i>H</i>- pyran-5-carboxylate)sodium] chloride monohydrate] |
|---|---|
| Formula | C26 H38 Cl N2 Na O12 |
| Calculated formula | C26 H38 Cl N2 Na O12 |
| SMILES | [Na+].[Cl-].O.O.O.O1C=C([C@@H](C[C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)[C@H]([C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C=C)C(=O)[O-] |
| Title of publication | Absolute configuration of strictosidinic acid |
| Authors of publication | de Castro, Rosane; da Matos, Carolina; Nascimento, Cláudia A. do; Oliveira, Cecília M. A.; Kato, Lucília; Lião, Luciano M.; Sabino, José R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m94 - m96 |
| a | 7.6419 ± 0.0004 Å |
| b | 16.2205 ± 0.0008 Å |
| c | 23.4299 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2904.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0729 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections included in the refinement | 0.1589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180853 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018459.cif 2018459.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018459.cif 2018459.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018459.cif 2018459.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. | 2018459.cif 2018459.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018459.cif 2018459.hkl |
| 55583 | 2012-05-05 | cif/ Adding structures of 2018459 via cif-deposit CGI script. |
2018459.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.