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Information card for entry 1508790
Preview
| Coordinates | 1508790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H22 N2 O4 |
|---|---|
| Calculated formula | C22 H22 N2 O4 |
| SMILES | O(c1ccc(c2c3ncn(c3cc3c2c(OC)c(OC)c(OC)c3)C)cc1)C |
| Title of publication | Total syntheses of kealiinines a-C. |
| Authors of publication | Das, Jayanta; Koswatta, Panduka B.; Jones, J. Daniel; Yousufuddin, Muhammed; Lovely, Carl J. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 24 |
| Pages of publication | 6210 - 6213 |
| a | 12.934 ± 0.003 Å |
| b | 8.1387 ± 0.0018 Å |
| c | 17.792 ± 0.004 Å |
| α | 90° |
| β | 94.906 ± 0.003° |
| γ | 90° |
| Cell volume | 1866 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| 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. |
1508790.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. |
1508790.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. |
1508790.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508790.cif |
| 72259 | 2013-01-21 | cif/ Adding structures of 1508790 via cif-deposit CGI script. |
1508790.cif |
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Users of the data should acknowledge the original authors of the
structural data.