Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7051999
Preview
| Coordinates | 7051999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | aprepitant, form II |
|---|---|
| Formula | C23 H21 F7 N4 O3 |
| Calculated formula | C23 H21 F7 N4 O3 |
| SMILES | N1([C@H]([C@H](OCC1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccc(F)cc1)CC1NC(=O)NN=1 |
| Title of publication | Packing polymorphism of a conformationally flexible molecule (aprepitant) |
| Authors of publication | Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Laus, Gerhard; Wieser, Josef; Griesser, Ulrich J. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 10 |
| Pages of publication | 1677 |
| a | 7.7768 ± 0.0016 Å |
| b | 7.4072 ± 0.0011 Å |
| c | 21.297 ± 0.005 Å |
| α | 90° |
| β | 92.861 ± 0.017° |
| γ | 90° |
| Cell volume | 1225.3 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1165 |
| Residual factor for significantly intense reflections | 0.0903 |
| Weighted residual factors for significantly intense reflections | 0.1775 |
| Weighted residual factors for all reflections included in the refinement | 0.1911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7051999.cif |
| 180073 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19. |
7051999.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051999.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051999.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051999.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.