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Information card for entry 1504960
Preview
Coordinates | 1504960.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C20 H14 N4 O |
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Calculated formula | C20 H14 N4 O |
SMILES | O=C(c1nn(nc1c1ccccc1)c1ncccc1)c1ccccc1 |
Title of publication | Efficient synthesis of N-2-aryl-1,2,3-triazole fluorophores via post-triazole arylation. |
Authors of publication | Liu, Yuxiu; Yan, Wuming; Chen, Yunfeng; Petersen, Jeffrey L.; Shi, Xiaodong |
Journal of publication | Organic letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 23 |
Pages of publication | 5389 - 5392 |
a | 38.946 ± 0.003 Å |
b | 10.7963 ± 0.0008 Å |
c | 7.8297 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3292.2 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0724 |
Residual factor for significantly intense reflections | 0.0521 |
Weighted residual factors for significantly intense reflections | 0.1432 |
Weighted residual factors for all reflections included in the refinement | 0.162 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
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. |
1504960.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. |
1504960.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504960.cif |
42502 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504960 via cif-deposit CGI script. |
1504960.cif |
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Users of the data should acknowledge the original authors of the
structural data.