Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2100632
Preview
| Coordinates | 2100632.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C52 H52 O10 |
|---|---|
| Calculated formula | C52 H52 O10 |
| SMILES | COc1c2C=CC(Oc2cc2c1c(=O)c(co2)c1ccc(cc1)OCC=C(C)C)(C)C |
| Title of publication | Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone |
| Authors of publication | R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 4 |
| Pages of publication | 843 - 849 |
| a | 11.9602 ± 0.0003 Å |
| b | 18.6249 ± 0.0005 Å |
| c | 19.9648 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4447.3 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for all reflections included in the refinement | 0.0213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.5864 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2100632.cif |
| 192326 | 2017-02-20 | cif/2/10/06/ (antanas@kurmis) Marking atoms 'DUM1', 'DUM2', 'DUM3', 'DUM4', 'DUM5', 'DUM6', 'DUM6', 'DUM7', 'DUM8', 'DUM9', 'DUM10', 'DUM11', 'DUM12', 'DUM13', 'DUM14', 'DUM15', 'DUM16' 'DUM17', 'DUM18', 'DUM19', 'DUM20', 'DUM21' and 'DUM22' as dummy atoms in entry 2100632. |
2100632.cif |
| 192323 | 2017-02-20 | cif/2/10/06/ (antanas@kurmis) Adding the _atom_site_type_symbol data item in entries 2100630, 2100631, 2100632. |
2100632.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2100632.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2100632.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100632.cif |
| 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. |
2100632.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. |
2100632.cif |
| 321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2100632.cif |
| 156 | 2008-02-24 | Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6. |
2100632.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.