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Information card for entry 1502221
Preview
| Coordinates | 1502221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H23 Br N2 O2 |
|---|---|
| Calculated formula | C18 H23 Br N2 O2 |
| SMILES | Brc1c([C@H]2N(C[C@@H]3[C@@H](N(OC3)C)C2)C(=O)CCC=C)cccc1.Brc1c([C@@H]2N(C[C@H]3[C@H](N(OC3)C)C2)C(=O)CCC=C)cccc1 |
| Title of publication | Multicomponent assembly and diversification of novel heterocyclic scaffolds derived from 2-arylpiperidines. |
| Authors of publication | Hardy, Simon; Martin, Stephen F. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3102 - 3105 |
| a | 15.9696 ± 0.0015 Å |
| b | 11.2841 ± 0.0011 Å |
| c | 9.6423 ± 0.001 Å |
| α | 90° |
| β | 96.361 ± 0.003° |
| γ | 90° |
| Cell volume | 1726.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.0775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502221.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502221.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502221.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502221.cif |
| 35529 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502221 via cif-deposit CGI script. |
1502221.cif |
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Users of the data should acknowledge the original authors of the
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