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Information card for entry 7151808
Preview
Coordinates | 7151808.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C14 H10 Cl2 N4 S |
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Calculated formula | C14 H10 Cl2 N4 S |
SMILES | Clc1cc(Nc2sc(Nc3cccc(Cl)c3)nn2)ccc1 |
Title of publication | Tandem regioselective synthesis of tetrazoles and related heterocycles using iodine. |
Authors of publication | Yella, Ramesh; Khatun, Nilufa; Rout, Saroj Kumar; Patel, Bhisma K. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2011 |
Journal volume | 9 |
Journal issue | 9 |
Pages of publication | 3235 - 3245 |
a | 29.6523 ± 0.001 Å |
b | 5.863 ± 0.0003 Å |
c | 17.344 ± 0.0007 Å |
α | 90° |
β | 108.649 ± 0.003° |
γ | 90° |
Cell volume | 2857 ± 0.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.04 |
Residual factor for significantly intense reflections | 0.0319 |
Weighted residual factors for significantly intense reflections | 0.0735 |
Weighted residual factors for all reflections included in the refinement | 0.0778 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151808.cif |
180304 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151808.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151808.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151808.cif |
21272 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151804, 7151805, 7151806, 7151807, 7151808 via cif-deposit CGI script. |
7151808.cif |
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Users of the data should acknowledge the original authors of the
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