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Information card for entry 4024404
Preview
| Coordinates | 4024404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H35 N3 O2 S |
|---|---|
| Calculated formula | C32 H35 N3 O2 S |
| SMILES | S=C1N(C(=C\C(C)C)\C(C21N(CCN2Cc1ccccc1)Cc1ccccc1)C(=O)OC)c1ccccc1 |
| Title of publication | An Experimental and Theoretical Study on the Interaction of N-Heterocyclic Carbene-Derived 1,3-Dipoles with Methoxycarbonylallenes: Highly Regio- and Stereoselective [3+2]-Cycloadditions Controlled by the Structures of N-Heterocycles of 1,3-Dipoles |
| Authors of publication | Ying Cheng; Bo Wang; Xiao-Rong Wang; Jian-Hong Zhang; De-Cai Fang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 2357 - 2367 |
| a | 14.6346 ± 0.0014 Å |
| b | 16.416 ± 0.0017 Å |
| c | 11.7446 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2821.5 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4024404.cif |
| 178423 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/44. |
4024404.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024404.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024404.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024404.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024404.cif |
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