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Information card for entry 4120168
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| Coordinates | 4120168.cif |
|---|---|
| Structure factors | 4120168.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 Br O2 |
|---|---|
| Calculated formula | C16 H13 Br O2 |
| SMILES | Brc1ccc(cc1)[C@H]1CC(=O)Oc2ccccc2C1 |
| 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 | 6.8419 ± 0.0003 Å |
| b | 8.842 ± 0.0003 Å |
| c | 22.3994 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1355.08 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.04 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
4120168.cif 4120168.hkl |
| 181930 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4120168.cif 4120168.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. |
4120168.cif 4120168.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. |
4120168.cif 4120168.hkl |
| 107629 | 2014-03-20 | hkl/4 Insert experimental data from SHELX-13 generated files for JACS-2013 entries. |
4120168.cif 4120168.hkl |
| 105810 | 2014-03-13 | cif/ Adding structures of 4120168 via cif-deposit CGI script. |
4120168.cif |
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