Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205759
Preview
| Coordinates | 7205759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N3 O4 |
|---|---|
| Calculated formula | C20 H23 N3 O4 |
| SMILES | c1ccc2Cc3ccccc3C3C[NH+](CCN3c2n1)C.C(=O)(CC(=O)O)[O-] |
| Title of publication | Crystal structures of mirtazapine molecular salts |
| Authors of publication | Sarma, Bipul; Thakuria, Ranjit; Nath, Naba K.; Nangia, Ashwini |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3232 |
| a | 10.3222 ± 0.0016 Å |
| b | 10.7865 ± 0.0017 Å |
| c | 10.8589 ± 0.0017 Å |
| α | 111.053 ± 0.002° |
| β | 115.931 ± 0.002° |
| γ | 99.711 ± 0.002° |
| Cell volume | 935.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0715 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205759.cif |
| 180388 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57. |
7205759.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205759.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205759.cif |
| 21004 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205754, 7205755, 7205756, 7205757, 7205758, 7205759, 7205760, 7205761 via cif-deposit CGI script. |
7205759.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.