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Information card for entry 1529454
Preview
| Coordinates | 1529454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | NZ-105 free form |
|---|---|
| Chemical name | efonidipine |
| Formula | C34 H38 N3 O7 P |
| Calculated formula | C34 H38 N3 O7 P |
| SMILES | c1(cc(ccc1)N(=O)=O)[C@@H]1C(=C(C)NC(=C1P1(=O)OCC(CO1)(C)C)C)C(=O)OCCN(c1ccccc1)Cc1ccccc1 |
| Title of publication | Developmental considerations for ethanolates with regard to stability and physicochemical characterization of efonidipine hydrochloride ethanolate |
| Authors of publication | Otsuka, M.; Maeno, Y.; Fukami, T.; Inoue, M.; Tagami, T.; Ozeki, T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 38 |
| Pages of publication | 7430 |
| a | 9.9296 ± 0.0005 Å |
| b | 13.1794 ± 0.0007 Å |
| c | 24.2673 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3175.8 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.858 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
1529454.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. |
1529454.cif |
| 171013 | 2015-12-09 | cif/ Updating files of 1529454, 1529455 Original log message: Adding full bibliography for 1529454--1529455.cif. |
1529454.cif |
| 153636 | 2015-08-25 | cif/ Adding structures of 1529454, 1529455 via cif-deposit CGI script. |
1529454.cif |
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Users of the data should acknowledge the original authors of the
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