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Information card for entry 1508791
Preview
| Coordinates | 1508791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H18 N2 O3 |
|---|---|
| Calculated formula | C20 H18 N2 O3 |
| SMILES | Oc1cc2c(c3ncn(c3cc2cc1OC)C)c1ccc(OC)cc1 |
| 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 | 8.336 ± 0.002 Å |
| b | 13.411 ± 0.004 Å |
| c | 15.707 ± 0.004 Å |
| α | 90° |
| β | 112.944 ± 0.011° |
| γ | 90° |
| Cell volume | 1617 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.073 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
1508791.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. |
1508791.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. |
1508791.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508791.cif |
| 72260 | 2013-01-21 | cif/ Adding structures of 1508791 via cif-deposit CGI script. |
1508791.cif |
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Users of the data should acknowledge the original authors of the
structural data.