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Information card for entry 2022745
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| Coordinates | 2022745.cif |
|---|---|
| Structure factors | 2022745.hkl |
| Original IUCr paper | HTML |
| Common name | Amitriptynolium 2-chlorobenzoate |
|---|---|
| Chemical name | (3-{2-Hydroxytricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium 2-chlorobenzoate |
| Formula | C27 H30 Cl N O3 |
| Calculated formula | C27 H30 Cl N O3 |
| Title of publication | Syntheses, crystal structures and Hirshfeld surface analyses of four mol-ecular salts of amitriptynol. |
| Authors of publication | Vinaya, ?; Anil Kumar, Haleyur G.; Mohan Kumar, Thaluru M.; Lakshmana, Beliyaiah; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 5 |
| Pages of publication | 451 - 457 |
| a | 6.7576 ± 0.0002 Å |
| b | 22.9081 ± 0.0006 Å |
| c | 14.9477 ± 0.0003 Å |
| α | 90° |
| β | 95.359 ± 0.001° |
| γ | 90° |
| Cell volume | 2303.85 ± 0.1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284381 (current) | 2023-06-06 | cif/ Updating files of 2022743, 2022744, 2022745, 2022746 Original log message: Adding full bibliography for 2022743--2022746.cif. |
2022745.cif 2022745.hkl |
| 282651 | 2023-04-15 | cif/ hkl/ Adding structures of 2022743, 2022744, 2022745, 2022746 via cif-deposit CGI script. |
2022745.cif 2022745.hkl |
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Users of the data should acknowledge the original authors of the
structural data.