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Information card for entry 4120169
Preview
| Coordinates | 4120169.cif |
|---|---|
| Structure factors | 4120169.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H10 O2 |
|---|---|
| Calculated formula | C10 H10 O2 |
| SMILES | O1c2c(cccc2)C[C@@H](C1=O)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 | 7.3733 ± 0.0003 Å |
| b | 6.0822 ± 0.0003 Å |
| c | 9.3401 ± 0.0004 Å |
| α | 90° |
| β | 100.71 ± 0.002° |
| γ | 90° |
| Cell volume | 411.57 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0248 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0638 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| 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. |
4120169.cif 4120169.hkl |
| 181930 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4120169.cif 4120169.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. |
4120169.cif 4120169.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. |
4120169.cif 4120169.hkl |
| 107629 | 2014-03-20 | hkl/4 Insert experimental data from SHELX-13 generated files for JACS-2013 entries. |
4120169.cif 4120169.hkl |
| 105811 | 2014-03-13 | cif/ Adding structures of 4120169 via cif-deposit CGI script. |
4120169.cif |
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Users of the data should acknowledge the original authors of the
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