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Information card for entry 7205685
Preview
| Coordinates | 7205685.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H30 N2 O5 |
|---|---|
| Calculated formula | C27 H30 N2 O5 |
| SMILES | O(c1ccc2c(c(ccn2)[C@@H](O)[C@@H]2C[C@H]3CC[NH+]2C[C@H]3C=C)c1)C.O=C([O-])c1ccc(O)cc1 |
| Title of publication | Heterosynthon mediated tailored synthesis of pharmaceutical complexes: a solid-state NMR approach |
| Authors of publication | Khan, Mujeeb; Enkelmann, Volker; Brunklaus, Gunther |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3213 |
| a | 6.9147 ± 0.0005 Å |
| b | 36.1972 ± 0.0011 Å |
| c | 9.4766 ± 0.0008 Å |
| α | 90° |
| β | 92.126 ± 0.003° |
| γ | 90° |
| Cell volume | 2370.3 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections | 0.0816 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| 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. |
7205685.cif |
| 180387 | 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 7/20/56. |
7205685.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205685.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205685.cif |
| 20989 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205685 via cif-deposit CGI script. |
7205685.cif |
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Users of the data should acknowledge the original authors of the
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