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Information card for entry 1508794
Preview
| Coordinates | 1508794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C25 H22 N2 O2 |
|---|---|
| Calculated formula | C25 H22 N2 O2 |
| SMILES | N#CCCCc1c(cc(c2C(=O)c3c(Oc12)cccc3)C)CC1=C(CCC1)C#N |
| Title of publication | An organic molecule modulated chemoselective cyclization of alkynyl nitriles tethered to 2-alkyl substituted chromones with multireactive sites. |
| Authors of publication | Huang, Liping; Liu, Yang; Xie, Fuchun; Hu, Youhong |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 24 |
| Pages of publication | 6122 - 6125 |
| a | 8.5967 ± 0.0008 Å |
| b | 10.5041 ± 0.0009 Å |
| c | 12.0568 ± 0.0011 Å |
| α | 73.286 ± 0.002° |
| β | 75.763 ± 0.002° |
| γ | 82.041 ± 0.002° |
| Cell volume | 1008.02 ± 0.16 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1508794.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. |
1508794.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508794.cif |
| 72263 | 2013-01-21 | cif/ Adding structures of 1508794 via cif-deposit CGI script. |
1508794.cif |
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Users of the data should acknowledge the original authors of the
structural data.