Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239997
Preview
| Coordinates | 2239997.cif |
|---|---|
| Structure factors | 2239997.hkl |
| Original IUCr paper | HTML |
| Common name | 2-pentyloxybenzamide |
|---|---|
| Chemical name | 2-pentyloxybenzamide |
| Formula | C12 H17 N O2 |
| Calculated formula | C12 H17 N O2 |
| SMILES | c1(c(cccc1)OCCCCC)C(=O)N |
| Title of publication | Crystal structure of 2-pentyloxybenzamide |
| Authors of publication | Bugenhagen, Bernhard; Al Jasem, Yosef; Thiemann, Thies |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 231 - 234 |
| a | 8.183 ± 0.0002 Å |
| b | 11.2706 ± 0.0002 Å |
| c | 14.5386 ± 0.0004 Å |
| α | 90° |
| β | 119.696 ± 0.002° |
| γ | 90° |
| Cell volume | 1164.76 ± 0.05 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239997.cif 2239997.hkl |
| 181318 | 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 2/23/99. |
2239997.cif 2239997.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. |
2239997.cif 2239997.hkl |
| 124341 | 2014-09-28 | cif/ hkl/ Adding structures of 2239997 via cif-deposit CGI script. |
2239997.cif 2239997.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.