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Information card for entry 1519205
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Coordinates | 1519205.cif |
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Formula | C14 H21 N3 O3 S |
---|---|
Calculated formula | C14 H21 N3 O3 S |
SMILES | S=C(NCC)Nc1ncccc1OCC(=O)OC(C)(C)C |
Title of publication | t-Butyl-2-(2-(ethoxycarbothioylamino)-3-pyridyloxy)acetate |
Authors of publication | Rossi, S.; Kilburn, J. D.; Hursthouse, Michael B.; Douheret, D.; Coles, Simon J. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 1999 |
Pages of publication | 106 |
a | 10.661 ± 0.002 Å |
b | 11.852 ± 0.002 Å |
c | 13.501 ± 0.003 Å |
α | 76.85 ± 0.03° |
β | 81.35 ± 0.03° |
γ | 72.12 ± 0.03° |
Cell volume | 1575 ± 0.6 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0681 |
Residual factor for significantly intense reflections | 0.0522 |
Weighted residual factors for significantly intense reflections | 0.1532 |
Weighted residual factors for all reflections included in the refinement | 0.1652 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.192 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 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. |
1519205.cif |
135522 | 2015-05-05 | cif/ Adding structures of 1519205 via cif-deposit CGI script. |
1519205.cif |
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Users of the data should acknowledge the original authors of the
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