Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2300374
Preview
| Coordinates | 2300374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C25 H30 N4 O3 |
|---|---|
| Calculated formula | C25 H30 N4 O3 |
| SMILES | O=C(NCC(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N)CCCCCc1ccccc1 |
| Title of publication | Rietveld refinement and structure verification using `Morse' restraints |
| Authors of publication | Bushmarinov, Ivan S.; Dmitrienko, Artem O.; Korlyukov, Alexander A.; Antipin, Mikhail Yu. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2012 |
| Journal volume | 45 |
| Journal issue | 6 |
| Pages of publication | 1187 - 1197 |
| a | 35.9422 ± 0.0005 Å |
| b | 12.91819 ± 0.00012 Å |
| c | 4.99532 ± 0.00003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2319.37 ± 0.04 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 R(I) for significantly intense reflections | 0.0134 |
| Goodness-of-fit parameter for all reflections | 3.818 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201980 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2300374.cif |
| 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. |
2300374.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2300374.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2300374.cif |
| 71102 | 2013-01-18 | cif/ Adding structures of 2300374 via cif-deposit CGI script. |
2300374.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.