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Information card for entry 4029420
Preview
| Coordinates | 4029420.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 O2 |
|---|---|
| Calculated formula | C14 H12 O2 |
| SMILES | O=C1C=C[C@@H]2c3c(cccc3)[C@@]1(OC)C=C2.O=C1C=C[C@H]2c3c(cccc3)[C@]1(OC)C=C2 |
| Title of publication | Diels-Alder Reaction of Tropones with Arynes: Synthesis of Functionalized Benzobicyclo[3.2.2]nonatrienones. |
| Authors of publication | Thangaraj, Manikandan; Bhojgude, Sachin Suresh; Bisht, Rajesh H.; Gonnade, Rajesh G.; Biju, Akkattu T. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 10 |
| Pages of publication | 4757 - 4762 |
| a | 6.644 ± 0.0004 Å |
| b | 10.4808 ± 0.0006 Å |
| c | 15.2251 ± 0.0008 Å |
| α | 90° |
| β | 100.429 ± 0.003° |
| γ | 90° |
| Cell volume | 1042.68 ± 0.1 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029420.cif |
| 178473 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94. |
4029420.cif |
| 115848 | 2014-06-05 | cif/ Updating files of 4029420 Original log message: Adding full bibliography for 4029420.cif. |
4029420.cif |
| 112642 | 2014-05-03 | cif/ Adding structures of 4029420 via cif-deposit CGI script. |
4029420.cif |
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Users of the data should acknowledge the original authors of the
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