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Information card for entry 1507714
Preview
| Coordinates | 1507714.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H16 O2 |
|---|---|
| Calculated formula | C19 H16 O2 |
| SMILES | O=C1CCC\1=C(c1ccccc1)\C(=O)c1ccc(cc1)C |
| Title of publication | PdCl(2)-Catalyzed Oxidative Cycloisomerization of 3-Cyclopropylideneprop-2-en-1-ones. |
| Authors of publication | Miao, Maozhong; Cao, Jian; Zhang, Jingjing; Huang, Xian; Wu, Luling |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2718 - 2721 |
| a | 10.8538 ± 0.0004 Å |
| b | 8.9514 ± 0.0004 Å |
| c | 15.9329 ± 0.0006 Å |
| α | 90° |
| β | 104.028 ± 0.004° |
| γ | 90° |
| Cell volume | 1501.82 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1507714.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507714.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1507714.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1507714.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507714.cif |
| 59806 | 2012-06-13 | cif/ Adding structures of 1507714 via cif-deposit CGI script. |
1507714.cif |
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Users of the data should acknowledge the original authors of the
structural data.