Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235442
Preview
| Coordinates | 2235442.cif |
|---|---|
| Structure factors | 2235442.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bicyclo[2.2.1]hept-2-en-7-yl 4-bromobenzoate |
|---|---|
| Formula | C14 H13 Br O2 |
| Calculated formula | C14 H13 Br O2 |
| SMILES | Brc1ccc(C(=O)OC2[C@@H]3C=C[C@H]2CC3)cc1 |
| Title of publication | Bicyclo[2.2.1]hept-2-en-7-yl 4-bromobenzoate |
| Authors of publication | Lloyd, Barry A.; Arif, Atta M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2209 |
| a | 14.0633 ± 0.0002 Å |
| b | 10.0488 ± 0.0001 Å |
| c | 8.6668 ± 0.0001 Å |
| α | 90° |
| β | 100.072 ± 0.0007° |
| γ | 90° |
| Cell volume | 1205.91 ± 0.03 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0245 |
| Residual factor for significantly intense reflections | 0.0211 |
| Weighted residual factors for significantly intense reflections | 0.0494 |
| Weighted residual factors for all reflections included in the refinement | 0.0508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (current) | 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 2/23/54. |
2235442.cif 2235442.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. |
2235442.cif 2235442.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235442.cif 2235442.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. | 2235442.cif 2235442.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235442.cif 2235442.hkl |
| 63911 | 2012-08-10 | cif/ Adding structures of 2235442 via cif-deposit CGI script. |
2235442.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.