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Information card for entry 7112849
Preview
| Coordinates | 7112849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H30 Cl F N2 O3 |
|---|---|
| Calculated formula | C36 H30 Cl F N2 O3 |
| SMILES | Clc1ccc([C@@]2(O)c3cc(F)ccc3N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1.O=CN(C)C |
| Title of publication | Copper-catalyzed asymmetric addition of arylboronates to isatins: a catalytic cycle involving alkoxocopper intermediates |
| Authors of publication | Shintani, Ryo; Takatsu, Keishi; Hayashi, Tamio |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 36 |
| Pages of publication | 6822 - 6824 |
| a | 9.339 ± 0.002 Å |
| b | 9.339 ± 0.002 Å |
| c | 34.336 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2994.7 ± 1 Å3 |
| Cell temperature | 123.1 K |
| Number of distinct elements | 6 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112849.cif |
| 275228 | 2022-05-09 | cif/7/11/28/ Replaced the '(J\(B' sequence with a backslash symbol ('\') in multiple data values in entries 7112849-7112850. |
7112849.cif |
| 275227 | 2022-05-09 | cif/7/11/28/ Updated bibliographic information in entries 7112849-7112850. |
7112849.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7112849.cif |
| 112122 | 2014-04-29 | cif/ Adding structures of 7112849, 7112850 via cif-deposit CGI script. |
7112849.cif |
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