Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232602
Preview
| Coordinates | 2232602.cif |
|---|---|
| Structure factors | 2232602.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-2-Cyano-3-(2,3-dimethoxyphenyl)acrylic acid |
|---|---|
| Formula | C12 H11 N O4 |
| Calculated formula | C12 H11 N O4 |
| SMILES | O=C(O)C(=C\c1c(OC)c(OC)ccc1)\C#N |
| Title of publication | (<i>E</i>)-2-Cyano-3-(2,3-dimethoxyphenyl)acrylic acid |
| Authors of publication | Khalaji, Aliakbar Dehno; Fejfarová, Karla; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3508 - o3509 |
| a | 3.8564 ± 0.0005 Å |
| b | 27.178 ± 0.003 Å |
| c | 10.4681 ± 0.0009 Å |
| α | 90° |
| β | 99.966 ± 0.009° |
| γ | 90° |
| Cell volume | 1080.6 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.73 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232602.cif 2232602.hkl |
| 181248 | 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 2/23/26. |
2232602.cif 2232602.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232602.cif 2232602.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232602.cif 2232602.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. | 2232602.cif 2232602.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232602.cif 2232602.hkl |
| 31475 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232602 via cif-deposit CGI script. |
2232602.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.