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Information card for entry 1504887
Preview
| Coordinates | 1504887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H35 N O3 |
|---|---|
| Calculated formula | C27 H35 N O3 |
| SMILES | CCCCNC1=C([C@@H](C[C@@](C1)(c1ccccc1)O)c1ccccc1)C(=O)OC(C)(C)C.CCCCNC1=C([C@H](C[C@](C1)(c1ccccc1)O)c1ccccc1)C(=O)OC(C)(C)C |
| Title of publication | Two-step stereocontrolled synthesis of densely functionalized cyclic beta-aminoesters containing four stereocenters, based on a new cerium(IV) ammonium nitrate catalyzed sequential three-component reaction. |
| Authors of publication | Sridharan, Vellaisamy; Menéndez, J Carlos |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 19 |
| Pages of publication | 4303 - 4306 |
| a | 9.5562 ± 0.0004 Å |
| b | 9.7397 ± 0.0006 Å |
| c | 14.607 ± 0.0009 Å |
| α | 102.01 ± 0.03° |
| β | 105.5 ± 0.04° |
| γ | 103.34 ± 0.03° |
| Cell volume | 1220.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1034 |
| Residual factor for significantly intense reflections | 0.0746 |
| Weighted residual factors for significantly intense reflections | 0.2126 |
| Weighted residual factors for all reflections included in the refinement | 0.2422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
1504887.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. |
1504887.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504887.cif |
| 42437 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504887 via cif-deposit CGI script. |
1504887.cif |
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