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Information card for entry 1506248
Preview
| Coordinates | 1506248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H12 N2 O2 |
|---|---|
| Calculated formula | C16 H12 N2 O2 |
| SMILES | O=c1n(c(ccc1)C#N)CC#Cc1ccc(OC)cc1 |
| Title of publication | Synthesis of the parent and substituted tetracyclic ABCD ring cores of camptothecins via 1-(3-aryl-2-propynyl)- 1,6-dihydro-6-oxo-2-pyridinecarbonitriles. |
| Authors of publication | Dai, Weixiang; Petersen, Jeffrey L.; Wang, Kung K. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 20 |
| Pages of publication | 4665 - 4667 |
| a | 4.4469 ± 0.0004 Å |
| b | 11.4613 ± 0.001 Å |
| c | 26.073 ± 0.002 Å |
| α | 90° |
| β | 93.528 ± 0.002° |
| γ | 90° |
| Cell volume | 1326.35 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0861 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
1506248.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. |
1506248.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. |
1506248.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506248.cif |
| 48121 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506248 via cif-deposit CGI script. |
1506248.cif |
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Users of the data should acknowledge the original authors of the
structural data.