Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231766
Preview
| Coordinates | 2231766.cif |
|---|---|
| Structure factors | 2231766.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3,15-Dimethoxy-10-methyltricyclo[9.4.0.0^2,7^]pentadeca- 1(11),2(7),3,5,9,12,14-heptaen-8-one |
|---|---|
| Formula | C18 H16 O3 |
| Calculated formula | C18 H16 O3 |
| SMILES | O(c1c2c(ccc1)c(C)cc(=O)c1c2c(OC)ccc1)C |
| Title of publication | 3,15-Dimethoxy-10-methyltricyclo[9.4.0.0^2,7^]pentadeca-1(11),2(7),3,5,9,12,14-heptaen-8-one |
| Authors of publication | Zhu, Yaomin; Yang, Jianfei; Li, Xianfei; Zhou, Le |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2282 |
| a | 7.6615 ± 0.001 Å |
| b | 12.2005 ± 0.0016 Å |
| c | 15.545 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1453.1 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0544 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231766.cif 2231766.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231766.cif 2231766.hkl |
| 181239 | 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 2/23/17. |
2231766.cif 2231766.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. |
2231766.cif 2231766.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231766.cif 2231766.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. | 2231766.cif 2231766.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231766.cif 2231766.hkl |
| 27906 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231766 via cif-deposit CGI script. |
2231766.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.