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Information card for entry 1518398
Preview
| Coordinates | 1518398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | coumarin 10 |
|---|---|
| Chemical name | racemic dimethyl(1S,3aR,9bS)-3-(4-methyoyphenyl)-4-oxo-1,9b-dihydro- chromeno[3,4-c]pyrrole-1,3a(4H)-dicarboxylate |
| Formula | C22 H19 N O7 |
| Calculated formula | C22 H19 N O7 |
| Title of publication | Titanium(IV)-catalyzed stereoselective synthesis of spirooxindole-1-pyrrolines. |
| Authors of publication | Badillo, Joseph J.; Ribeiro, Carlos J. A.; Olmstead, Marilyn M.; Franz, Annaliese K. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6270 - 6273 |
| a | 17.736 ± 0.003 Å |
| b | 12.166 ± 0.002 Å |
| c | 17.785 ± 0.004 Å |
| α | 90° |
| β | 91.25 ± 0.003° |
| γ | 90° |
| Cell volume | 3836.7 ± 1.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518398.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518398.cif |
| 131531 | 2015-02-08 | cif/ Updating files of 1518396, 1518397, 1518398 Original log message: Adding full bibliography for 1518396--1518398.cif. |
1518398.cif |
| 128471 | 2014-12-07 | cif/ Adding structures of 1518396, 1518397, 1518398 via cif-deposit CGI script. |
1518398.cif |
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