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Information card for entry 1508914
Preview
| Coordinates | 1508914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H16 N2 O4 |
|---|---|
| Calculated formula | C22 H16 N2 O4 |
| SMILES | c1(ccccc1)C1=C(C(=O)N/C1=C(\C(=O)OCC)C(=O)c1ccccc1)C#N |
| Title of publication | Highly Efficient Synthesis of 3a,6a-Dihydrofuro[2,3-b]furans via a Novel Bicyclization. |
| Authors of publication | Shu, Wen-Ming; Yang, Yan; Zhang, Dong-Xue; Wu, Liu-Ming; Zhu, Yan-Ping; Yin, Guo-Dong; Wu, An-Xin |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 456 - 459 |
| a | 10.8804 ± 0.0015 Å |
| b | 5.4346 ± 0.0007 Å |
| c | 31.653 ± 0.004 Å |
| α | 90° |
| β | 91.258 ± 0.002° |
| γ | 90° |
| Cell volume | 1871.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0662 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1606 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| 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. |
1508914.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. |
1508914.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. |
1508914.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508914.cif |
| 74056 | 2013-02-21 | cif/ Adding structures of 1508914 via cif-deposit CGI script. |
1508914.cif |
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Users of the data should acknowledge the original authors of the
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