Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2000007
Preview
| Coordinates | 2000007.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | (±)-Methyltrachelogenin |
|---|---|
| Chemical name | 3,4-Bis[(3,4-dimethoxyphenyl)methyl]-3-hydoxydihydro-2(3H)-furanone |
| Formula | C22 H26 O7 |
| Calculated formula | C22 H26 O7 |
| SMILES | O1C(=O)[C@]([C@@H](C1)Cc1cc(c(cc1)OC)OC)(Cc1cc(c(cc1)OC)OC)O.O1C(=O)[C@@]([C@H](C1)Cc1cc(c(cc1)OC)OC)(Cc1cc(c(cc1)OC)OC)O |
| Title of publication | Room-temperature structure of (±)-methyltrachelogenin |
| Authors of publication | K. Khamlach; R. Dhal; E. Brown; M. Leblanc; G. Ferey |
| Journal of publication | Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. |
| Year of publication | 1989 |
| Journal volume | 45 |
| Pages of publication | 1746 - 1748 |
| a | 7.257 ± 0.003 Å |
| b | 14.474 ± 0.006 Å |
| c | 19.88 ± 0.01 Å |
| α | 90° |
| β | 103.38 ± 0.04° |
| γ | 90° |
| Cell volume | 2031.5 ± 1.6 Å3 |
| Ambient diffraction temperature | 250 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.051 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176759 (current) | 2016-02-19 | cif/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/00. |
2000007.cif |
| 125450 | 2014-10-16 | cif/2/00/00/ (saulius@kolibris) Adding missing bibliography and experimental data items to 2000007.cif. |
2000007.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2000007.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2000007.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2000007.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2000007.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2000007.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2000007.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2000007.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.