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Information card for entry 7217903
Preview
| Coordinates | 7217903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H30 F4 N2 O2 |
|---|---|
| Calculated formula | C34 H30 F4 N2 O2 |
| SMILES | O(C(=O)[C@@H]1[C@@H](N([C@H](C/C1=N\Cc1ccc(F)cc1)c1ccc(F)cc1)Cc1ccc(F)cc1)c1ccc(F)cc1)CC.O(C(=O)[C@H]1[C@H](N([C@@H](C/C1=N\Cc1ccc(F)cc1)c1ccc(F)cc1)Cc1ccc(F)cc1)c1ccc(F)cc1)CC |
| Title of publication | Atom and step economic multicomponent synthesis of highly functionalized novel N-alkyl piperidines: structural elucidation through spectral studies and single crystallographic analysis |
| Authors of publication | Chinnaraja, Duraisamy; Rajalakshmi, Ramarajan |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 78 |
| Pages of publication | 41314 |
| a | 10.9418 ± 0.0014 Å |
| b | 10.9774 ± 0.0012 Å |
| c | 12.3371 ± 0.0013 Å |
| α | 96.606 ± 0.009° |
| β | 99.89 ± 0.01° |
| γ | 103.363 ± 0.01° |
| Cell volume | 1401.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2253 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for significantly intense reflections | 0.1624 |
| Weighted residual factors for all reflections included in the refinement | 0.2434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217903.cif |
| 180510 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/79. |
7217903.cif |
| 123158 | 2014-09-06 | cif/ Adding structures of 7217903 via cif-deposit CGI script. |
7217903.cif |
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Users of the data should acknowledge the original authors of the
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