Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240376
Preview
| Coordinates | 2240376.cif |
|---|---|
| Structure factors | 2240376.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 7,7-Dimethyl-6-methylidenetricyclo[6.2.1.0^1,5^]undecane-2-carboxylic acid |
|---|---|
| Formula | C15 H22 O2 |
| Calculated formula | C15 H22 O2 |
| SMILES | C(=O)([C@@H]1[C@@]23[C@H](CC1)C(=C)C([C@@H](C2)CC3)(C)C)O |
| Title of publication | Crystal structure of 7,7-dimethyl-6-methylidenetricyclo[6.2.1.0^1,5^]undecane-2-carboxylic acid |
| Authors of publication | Beghidja, Noureddine; Benayache, Samir; Benayache, Fadila; Knight, David W.; Kariuki, Benson M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o94 |
| a | 7.64 ± 0.0003 Å |
| b | 16.17 ± 0.0005 Å |
| c | 21.3406 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2636.39 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240376.cif 2240376.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240376.cif 2240376.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240376.cif 2240376.hkl |
| 129525 | 2015-01-11 | cif/ hkl/ Adding structures of 2240376 via cif-deposit CGI script. |
2240376.cif 2240376.hkl |
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.