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Information card for entry 1517407
Preview
| Coordinates | 1517407.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-{3-[((2R)-3-{[2-(2,3-Dihydro-1H-inden-2-yl)-1,1-dimethylethyl]amino}-2- hydroxypropyl)oxy]-4,5-difluorophenyl}propanoic acid, hydrochloride salt |
|---|---|
| Formula | C25 H32 Cl F2 N O4 |
| Calculated formula | C25 H32 Cl F2 N O4 |
| SMILES | c1(cc(c(c(c1)OC[C@@H](C[NH2+]C(CC1Cc2ccccc2C1)(C)C)O)F)F)CCC(=O)O.[Cl-] |
| Title of publication | Solid-state NMR analysis of a complex crystalline phase of ronacaleret hydrochloride. |
| Authors of publication | Vogt, Frederick G.; Williams, Glenn R.; Strohmeier, Mark; Johnson, Matthew N.; Copley, Royston C. B. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 34 |
| Pages of publication | 10266 - 10284 |
| a | 13.649 ± 0.0013 Å |
| b | 7.6848 ± 0.0014 Å |
| c | 23.486 ± 0.007 Å |
| α | 90° |
| β | 96.889 ± 0.018° |
| γ | 90° |
| Cell volume | 2445.7 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517407.cif |
| 123067 | 2014-09-06 | cif/ Updating files of 1517407 Original log message: Adding full bibliography for 1517407.cif. |
1517407.cif |
| 122262 | 2014-08-20 | cif/ Adding structures of 1517407 via cif-deposit CGI script. |
1517407.cif |
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