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Information card for entry 1506301
Preview
| Coordinates | 1506301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H24 O6 |
|---|---|
| Calculated formula | C21 H24 O6 |
| SMILES | c12ccccc1C(=C(C2(C(=O)OCC)C(=O)OCC)C)/C(C(C)=O)=C(\C)O |
| Title of publication | Highly regioselective synthesis of 2,3-disubstituted indenes via a novel palladium-catalyzed cyclization reaction of propargylic carbonates with carbon nucleophiles. |
| Authors of publication | Duan, Xin-Hua; Guo, Li-Na; Bi, Hai-Peng; Liu, Xue-Yuan; Liang, Yong-Min |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 25 |
| Pages of publication | 5777 - 5780 |
| a | 11.0511 ± 0.001 Å |
| b | 20.5371 ± 0.0016 Å |
| c | 9.0441 ± 0.0008 Å |
| α | 90° |
| β | 96.047 ± 0.004° |
| γ | 90° |
| Cell volume | 2041.2 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0977 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1856 |
| Weighted residual factors for all reflections included in the refinement | 0.2172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| 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. |
1506301.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. |
1506301.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. |
1506301.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506301.cif |
| 48169 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506301 via cif-deposit CGI script. |
1506301.cif |
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Users of the data should acknowledge the original authors of the
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