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Information card for entry 1502284
Preview
| Coordinates | 1502284.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H26 Br Cl3 N2 O2 |
|---|---|
| Calculated formula | C27 H26 Br Cl3 N2 O2 |
| SMILES | Brc1ccc2N[C@@H]3[C@@H]([C@@H](c4ccccc4)CN(=O)=O)CC[C@H]3[C@@H](c2c1)c1ccccc1.ClC(Cl)Cl |
| Title of publication | Asymmetric organocatalytic synthesis of complex cyclopenta[b]quinoline derivatives. |
| Authors of publication | Jensen, Kim L.; Dickmeiss, Gustav; Donslund, Bjarke S.; Poulsen, Pernille H.; Jørgensen, Karl Anker |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 3678 - 3681 |
| a | 9.9605 ± 0.0002 Å |
| b | 11.4468 ± 0.0003 Å |
| c | 13.0628 ± 0.0003 Å |
| α | 111.413 ± 0.002° |
| β | 100.86 ± 0.0019° |
| γ | 101.302 ± 0.002° |
| Cell volume | 1303.38 ± 0.06 Å3 |
| Cell temperature | 100.3 K |
| Ambient diffraction temperature | 100.3 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | Kα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1502284.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. |
1502284.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502284.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502284.cif |
| 35587 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502284 via cif-deposit CGI script. |
1502284.cif |
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Users of the data should acknowledge the original authors of the
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