Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1520725
Preview
| Coordinates | 1520725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid Hydrate A 1.95 |
|---|---|
| Formula | C22 H28.9 N3 O4.95 |
| Calculated formula | C22 H28.947 N3 O4.948 |
| Title of publication | Navigating the Waters of Unconventional Crystalline Hydrates. |
| Authors of publication | Braun, Doris E.; Koztecki, Lien H.; McMahon, Jennifer A.; Price, Sarah L.; Reutzel-Edens, Susan M |
| Journal of publication | Molecular pharmaceutics |
| Year of publication | 2015 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 3069 - 3088 |
| a | 26.663 ± 0.007 Å |
| b | 9.634 ± 0.002 Å |
| c | 20.863 ± 0.009 Å |
| α | 90° |
| β | 128.322 ± 0.006° |
| γ | 90° |
| Cell volume | 4204 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1056 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1520725.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520725.cif |
| 154719 | 2015-09-06 | cif/ Updating files of 1520723, 1520724, 1520725 Original log message: Adding full bibliography for 1520723--1520725.cif. |
1520725.cif |
| 139890 | 2015-07-02 | cif/ Adding structures of 1520723, 1520724, 1520725 via cif-deposit CGI script. |
1520725.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.