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Information card for entry 1549736
Preview
| Coordinates | 1549736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | LoratadineI-p25 |
|---|---|
| Formula | C22 H23 Cl N2 O2 |
| Calculated formula | C22 H23 Cl N2 O2 |
| SMILES | Clc1ccc2c(c1)CCc1cccnc1C\2=C\1CCN(CC1)C(=O)OCC |
| Title of publication | The importance of configurational disorder in crystal structure prediction: the case of loratadine. |
| Authors of publication | Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J. |
| Journal of publication | Faraday discussions |
| Year of publication | 2018 |
| Journal volume | 211 |
| Journal issue | 0 |
| Pages of publication | 209 - 234 |
| a | 28.301 ± 0.004 Å |
| b | 4.998 ± 0.001 Å |
| c | 29.154 ± 0.004 Å |
| α | 90° |
| β | 109.217 ± 0.006° |
| γ | 90° |
| Cell volume | 3894 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1587 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549736.cif |
| 230083 | 2019-11-17 | cif/ Updating files of 1549732, 1549733, 1549734, 1549735, 1549736, 1549737, 1549738 Original log message: Adding full bibliography for 1549732--1549738.cif. |
1549736.cif |
| 209285 | 2018-07-27 | cif/ Adding structures of 1549732, 1549733, 1549734, 1549735, 1549736, 1549737, 1549738 via cif-deposit CGI script. |
1549736.cif |
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Users of the data should acknowledge the original authors of the
structural data.