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Information card for entry 1503631
Preview
| Coordinates | 1503631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H32 Cl2 N2 O8 |
|---|---|
| Calculated formula | C28 H32 Cl2 N2 O8 |
| SMILES | Clc1ccc(cc1)C[NH2+][C@H]1CCCC[C@@H]1[NH2+]Cc1ccc(Cl)cc1.[O-]C(=O)/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O |
| Title of publication | Spotting a Conglomerate Is Just Halfway to Achieving a Preparative Resolution by Preferential Crystallization |
| Authors of publication | Gonella, Silvia; Mahieux, Julien; Sanselme, Morgane; Coquerel, Gérard |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2012 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 286 |
| a | 5.7819 ± 0.0011 Å |
| b | 9.6587 ± 0.0018 Å |
| c | 13.317 ± 0.003 Å |
| α | 79.109 ± 0.003° |
| β | 82.475 ± 0.003° |
| γ | 86.782 ± 0.003° |
| Cell volume | 723.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
1503631.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. |
1503631.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503631.cif |
| 38142 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503631 via cif-deposit CGI script. |
1503631.cif |
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Users of the data should acknowledge the original authors of the
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