Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4502454
Preview
| Coordinates | 4502454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-o-vanillylidene-L-histidine; 3-methoxysalicylidene-L-histidine; N-(2-oxy-3-methoxy-benzylidene)-L-histidine |
|---|---|
| Formula | C14 H17 N3 O5 |
| Calculated formula | C14 H17 N3 O5 |
| SMILES | [NH+](=C\c1c([O-])c(OC)ccc1)/[C@H](C(=O)[O-])Cc1[nH]c[nH+]c1.O |
| Title of publication | N-o-Vanillylidene-l-histidine: Experimental Charge Density Analysis of a Double Zwitterionic Amino Acid Schiff-Base Compound |
| Authors of publication | Drašković, Bojana M.; Bogdanović, Goran A.; Neelakantan, M. A.; Chamayou, Anne-Christine; Thalamuthu, S.; Avadhut, Yamini S.; Schmedt auf der Günne, Jörn; Banerjee, Sharmila; Janiak, Christoph |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1665 |
| a | 8.6155 ± 0.0003 Å |
| b | 11.6223 ± 0.0004 Å |
| c | 14.8504 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1487 ± 0.09 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179555 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/24. |
4502454.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502454.cif |
| 36425 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502453, 4502454 via cif-deposit CGI script. |
4502454.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.