Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227658
Preview
| Coordinates | 2227658.cif |
|---|---|
| Structure factors | 2227658.hkl |
| Original IUCr paper | HTML |
| Common name | 6α,7α-dichlorocarbene-himachal-3-en-2-one |
|---|---|
| Chemical name | (1<i>S</i>,2<i>R</i>,8<i>R</i>)-2,2-Dichloro-3,7,7,10- tetramethyltricyclo[6.4.0.0^1,3^]dodec-10-en-9-one |
| Formula | C16 H22 Cl2 O |
| Calculated formula | C16 H22 Cl2 O |
| SMILES | CC1=CC[C@]23[C@H](C1=O)C(C)(C)CCC[C@]2(C3(Cl)Cl)C |
| Title of publication | (1<i>S</i>,2<i>R</i>,8<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-10-en-9-one |
| Authors of publication | Benharref, Ahmed; El Ammari, Lahcen; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2911 |
| a | 6.668 ± 0.0007 Å |
| b | 18.776 ± 0.0016 Å |
| c | 12.7696 ± 0.0012 Å |
| α | 90° |
| β | 90.43 ± 0.003° |
| γ | 90° |
| Cell volume | 1598.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/76. |
2227658.cif 2227658.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227658.cif 2227658.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227658.cif 2227658.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. | 2227658.cif 2227658.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227658.cif 2227658.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227658.cif 2227658.hkl |
| 4695 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227658 via cif-deposit CGI script. |
2227658.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.