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Information card for entry 7205758
Preview
| Coordinates | 7205758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H23 N3 O4 |
|---|---|
| Calculated formula | C21 H23 N3 O4 |
| SMILES | c1ccc2Cc3ccccc3[C@H]3C[NH+](CCN3c2n1)C.C(=O)(/C=C\C(=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 | 8.93 ± 0.003 Å |
| b | 9.877 ± 0.003 Å |
| c | 22.497 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1984.3 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205758.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. |
7205758.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205758.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205758.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. |
7205758.cif |
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Users of the data should acknowledge the original authors of the
structural data.