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Information card for entry 4025713
Preview
| Coordinates | 4025713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H24 Cl N O2 |
|---|---|
| Calculated formula | C26 H24 Cl N O2 |
| Title of publication | Stereochemical Surprises in the Lewis Acid-Mediated Allylation of Isatins |
| Authors of publication | Devendra J. Vyas; Roland Fröhlich; Martin Oestreich |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 6720 - 6723 |
| a | 8.6136 ± 0.0006 Å |
| b | 9.3565 ± 0.0004 Å |
| c | 14.3087 ± 0.0013 Å |
| α | 97.222 ± 0.004° |
| β | 103.333 ± 0.006° |
| γ | 103.505 ± 0.003° |
| Cell volume | 1071.24 ± 0.14 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0681 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1661 |
| Weighted residual factors for all reflections included in the refinement | 0.1713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4025713.cif |
| 178436 | 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 4/02/57. |
4025713.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025713.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025713.cif |
| 11518 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025713 via cif-deposit CGI script. |
4025713.cif |
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Users of the data should acknowledge the original authors of the
structural data.