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Information card for entry 4120170
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| Coordinates | 4120170.cif |
|---|---|
| Structure factors | 4120170.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H25 Cl N2 O |
|---|---|
| Calculated formula | C20 H25 Cl N2 O |
| SMILES | [Cl-].O=C1N(c2c(CC(C1)c1ccccc1)cccc2)CC[NH+](C)C |
| Title of publication | A Dual Lewis Base Activation Strategy for Enantioselective Carbene-Catalyzed Annulations |
| Authors of publication | Javier Izquierdo; Ane Orue; Karl A. Scheidt |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 10634 - 10637 |
| a | 7.6908 ± 0.0004 Å |
| b | 8.6402 ± 0.0004 Å |
| c | 14.6823 ± 0.0007 Å |
| α | 106.878 ± 0.002° |
| β | 91.715 ± 0.002° |
| γ | 99.131 ± 0.002° |
| Cell volume | 918.8 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120170.cif 4120170.hkl |
| 181930 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4120170.cif 4120170.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4120170.cif 4120170.hkl |
| 178978 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/01. |
4120170.cif 4120170.hkl |
| 107629 | 2014-03-20 | hkl/4 Insert experimental data from SHELX-13 generated files for JACS-2013 entries. |
4120170.cif 4120170.hkl |
| 105812 | 2014-03-13 | cif/ Adding structures of 4120170 via cif-deposit CGI script. |
4120170.cif |
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Users of the data should acknowledge the original authors of the
structural data.