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Information card for entry 7151710
Preview
| Coordinates | 7151710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 N O6 |
|---|---|
| Calculated formula | C13 H15 N O6 |
| SMILES | O1c2ccccc2[C@@H]2[C@H](C1=O)CC[C@@H](O)[C@H]2N(=O)=O.O |
| Title of publication | Enantioselective organocatalytic domino Michael-acetalization-Henry reactions of 2-hydroxynitrostyrene and aldehyde for the synthesis of tetrahydro-6H-benzo[c]chromenones. |
| Authors of publication | Hong, Bor-Cherng; Kotame, Prakash; Liao, Ju-Hsiou |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 382 - 386 |
| a | 5.331 ± 0.002 Å |
| b | 7.848 ± 0.003 Å |
| c | 14.735 ± 0.006 Å |
| α | 90° |
| β | 95.877 ± 0.006° |
| γ | 90° |
| Cell volume | 613.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151710.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7151710.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151710.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151710.cif |
| 14999 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151708, 7151709, 7151710 via cif-deposit CGI script. |
7151710.cif |
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