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Information card for entry 1516710
Preview
| Coordinates | 1516710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H16 O4 |
|---|---|
| Calculated formula | C23 H16 O4 |
| SMILES | c12OCOc2cc2c(c1)[C@]13[C@]4(c5cc6OCOc6cc5[C@@H]([C@H]21)C4)C=CC=C3.c12OCOc2cc2c(c1)[C@@]13[C@@]4(c5cc6OCOc6cc5[C@H]([C@@H]21)C4)C=CC=C3 |
| Title of publication | Tandem [4 + 2]/[2 + 2] cycloaddition reactions involving indene or benzofurans and arynes. |
| Authors of publication | Bhojgude, Sachin Suresh; Thangaraj, Manikandan; Suresh, Eringathodi; Biju, Akkattu T. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 13 |
| Pages of publication | 3576 - 3579 |
| a | 6.737 ± 0.002 Å |
| b | 10.853 ± 0.003 Å |
| c | 12.232 ± 0.004 Å |
| α | 80.759 ± 0.005° |
| β | 86.793 ± 0.005° |
| γ | 73.199 ± 0.005° |
| Cell volume | 845 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1426 |
| Residual factor for significantly intense reflections | 0.1063 |
| Weighted residual factors for significantly intense reflections | 0.2824 |
| Weighted residual factors for all reflections included in the refinement | 0.3222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1516710.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. |
1516710.cif |
| 119277 | 2014-07-05 | cif/ Updating files of 1516710, 1516711 Original log message: Adding full bibliography for 1516710--1516711.cif. |
1516710.cif |
| 118089 | 2014-06-26 | cif/ Adding structures of 1516710, 1516711 via cif-deposit CGI script. |
1516710.cif |
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