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Information card for entry 7117550
Preview
Coordinates | 7117550.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H25 N2 O3 P S2 |
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Calculated formula | C15 H25 N2 O3 P S2 |
SMILES | COc1ccc(cc1)P(N1CCOCC1)(=S)[S-].C1COCC[NH2+]1 |
Title of publication | Investigating the generation of hydrogen sulfide from the phosphonamidodithioate slow-release donor GYY4137 |
Authors of publication | Alexander, Benjamin E.; Coles, Simon J.; Fox, Bridget C.; Khan, Tahmina F.; Maliszewski, Joseph; Perry, Alexis; Pitak, Mateusz B.; Whiteman, Matthew; Wood, Mark E. |
Journal of publication | Med. Chem. Commun. |
Year of publication | 2015 |
Journal volume | 6 |
Journal issue | 9 |
Pages of publication | 1649 |
a | 24.2051 ± 0.0003 Å |
b | 8.9799 ± 0.0002 Å |
c | 17.2946 ± 0.0003 Å |
α | 90° |
β | 101.412 ± 0.001° |
γ | 90° |
Cell volume | 3684.82 ± 0.11 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0386 |
Residual factor for significantly intense reflections | 0.0329 |
Weighted residual factors for significantly intense reflections | 0.0761 |
Weighted residual factors for all reflections included in the refinement | 0.0804 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176428 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
7117550.cif |
155209 | 2015-09-08 | cif/ Updating files of 7117550 Original log message: Adding full bibliography for 7117550.cif. |
7117550.cif |
152505 | 2015-07-24 | cif/ Adding structures of 7117550 via cif-deposit CGI script. |
7117550.cif |
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Users of the data should acknowledge the original authors of the
structural data.