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Information card for entry 1520723
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| Coordinates | 1520723.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 Dihydrate |
|---|---|
| Formula | C22 H29 N3 O5 |
| Calculated formula | C22 H29 N3 O5 |
| 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 | 13.212 ± 0.002 Å |
| b | 9.1505 ± 0.0015 Å |
| c | 18.16 ± 0.003 Å |
| α | 90° |
| β | 105.195 ± 0.011° |
| γ | 90° |
| Cell volume | 2118.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
1520723.cif |
| 154719 | 2015-09-06 | cif/ Updating files of 1520723, 1520724, 1520725 Original log message: Adding full bibliography for 1520723--1520725.cif. |
1520723.cif |
| 139890 | 2015-07-02 | cif/ Adding structures of 1520723, 1520724, 1520725 via cif-deposit CGI script. |
1520723.cif |
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Users of the data should acknowledge the original authors of the
structural data.