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Information card for entry 4101598
Preview
| Coordinates | 4101598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 Cl N O3 |
|---|---|
| Calculated formula | C18 H14 Cl N O3 |
| SMILES | Clc1ccc2Oc3c(N4[C@@H](c2c1)[C@@]1(OCCC1)C4=O)cccc3.Clc1ccc2Oc3c(N4[C@H](c2c1)[C@]1(OCCC1)C4=O)cccc3 |
| Title of publication | New Insights into the Torquoselectivity of the Staudinger Reaction |
| Authors of publication | Liang, Yong; Jiao, Lei; Zhang, Shiwei; Yu, Zhi-Xiang; Xu, Jiaxi |
| Journal of publication | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Year of publication | 2009 |
| Journal volume | 131 |
| Journal issue | 4 |
| Pages of publication | 1542 - 1549 |
| a | 16.082 ± 0.003 Å |
| b | 12.461 ± 0.003 Å |
| c | 7.8035 ± 0.0016 Å |
| α | 90° |
| β | 102.1 ± 0.03° |
| γ | 90° |
| Cell volume | 1529 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0994 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101598.cif |
| 178761 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/15. |
4101598.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101598.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101598.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. |
4101598.cif |
| 916 | 2009-12-07 | cif/4/ Adding data from JACS-2009_4/. |
4101598.cif |
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