Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240170
Preview
| Coordinates | 2240170.cif |
|---|---|
| Structure factors | 2240170.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Adamantan-1-yl)-5-(4-bromophenyl)-1,3,4-oxadiazole |
|---|---|
| Formula | C18 H19 Br N2 O |
| Calculated formula | C18 H19 Br N2 O |
| SMILES | Brc1ccc(cc1)c1oc(nn1)C12CC3CC(C1)CC(C2)C3 |
| Title of publication | Crystal structure of 2-(adamantan-1-yl)-5-(4-bromophenyl)-1,3,4-oxadiazole |
| Authors of publication | Alzoman, Nourah Z.; El-Emam, Ali A.; Ghabbour, Hazem A.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1231 - o1232 |
| a | 13.2571 ± 0.0005 Å |
| b | 6.4753 ± 0.0003 Å |
| c | 19.6761 ± 0.0007 Å |
| α | 90° |
| β | 114.924 ± 0.002° |
| γ | 90° |
| Cell volume | 1531.76 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0398 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0649 |
| Weighted residual factors for all reflections included in the refinement | 0.0685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240170.cif 2240170.hkl |
| 181321 | 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 2/24/01. |
2240170.cif 2240170.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. |
2240170.cif 2240170.hkl |
| 126288 | 2014-11-06 | cif/ hkl/ Adding structures of 2240170 via cif-deposit CGI script. |
2240170.cif 2240170.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.