Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018593
Preview
| Coordinates | 2018593.cif |
|---|---|
| Structure factors | 2018593.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[(2-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid |
|---|---|
| Formula | C15 H19 N O4 |
| Calculated formula | C15 H19 N O4 |
| SMILES | O=C(Nc1c(OC)cccc1)[C@@H]1[C@@H](CCCC1)C(=O)O.O=C(Nc1c(OC)cccc1)[C@H]1[C@H](CCCC1)C(=O)O |
| Title of publication | Hydrogen bonding in cyclic imides and amide carboxylic acid derivatives from the facile reaction of <i>cis</i>-cyclohexane-1,2-carboxylic anhydride with <i>o</i>- and <i>p</i>-anisidine and <i>m</i>- and <i>p</i>-aminobenzoic acids |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o327 - o331 |
| a | 7.3557 ± 0.0004 Å |
| b | 8.363 ± 0.0004 Å |
| c | 11.7128 ± 0.0006 Å |
| α | 100.453 ± 0.004° |
| β | 97.232 ± 0.004° |
| γ | 104.042 ± 0.004° |
| Cell volume | 676.4 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018593.cif 2018593.hkl |
| 180854 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018593.cif 2018593.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018593.cif 2018593.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018593.cif 2018593.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. | 2018593.cif 2018593.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018593.cif 2018593.hkl |
| 69621 | 2012-12-21 | cif/ Adding structures of 2018593, 2018594, 2018595, 2018596 via cif-deposit CGI script. |
2018593.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.