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Information card for entry 1502630
Preview
| Coordinates | 1502630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 F O3 |
|---|---|
| Calculated formula | C17 H17 F O3 |
| SMILES | O(C(=O)C1=C(/C(=C\c2ccc(F)cc2)C(=O)CC1)C)CC |
| Title of publication | Sequential one-pot combination of multireactions through multicatalysis: a general approach to rapid assembly of functionalized push-pull olefins, phenols, and 2-methyl-2H-chromenes. |
| Authors of publication | Ramachary, Dhevalapally B.; Ramakumar, Kinthada; Bharanishashank, Adluri; Narayana, Vidadala V. |
| Journal of publication | Journal of combinatorial chemistry |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 855 - 876 |
| a | 9.6423 ± 0.0011 Å |
| b | 20.332 ± 0.002 Å |
| c | 7.4807 ± 0.0009 Å |
| α | 90° |
| β | 97.331 ± 0.002° |
| γ | 90° |
| Cell volume | 1454.6 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0506 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502630.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. |
1502630.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502630.cif |
| 35923 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502630 via cif-deposit CGI script. |
1502630.cif |
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Users of the data should acknowledge the original authors of the
structural data.