Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239034
Preview
Coordinates | 2239034.cif |
---|---|
Structure factors | 2239034.hkl |
Original IUCr paper | HTML |
Chemical name | 2,3-Diphenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one |
---|---|
Formula | C16 H15 N O S |
Calculated formula | C16 H15 N O S |
SMILES | C1(=O)CCSC(c2ccccc2)N1c1ccccc1 |
Title of publication | 2,3-Diphenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one |
Authors of publication | Yennawar, Hemant P.; Silverberg, Lee J. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 2 |
Pages of publication | o133 |
a | 13.745 ± 0.003 Å |
b | 8.24 ± 0.002 Å |
c | 12.151 ± 0.003 Å |
α | 90° |
β | 100.079 ± 0.006° |
γ | 90° |
Cell volume | 1355 ± 0.6 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0831 |
Residual factor for significantly intense reflections | 0.0608 |
Weighted residual factors for significantly intense reflections | 0.1299 |
Weighted residual factors for all reflections included in the refinement | 0.1396 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239034.cif 2239034.hkl |
181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239034.cif 2239034.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239034.cif 2239034.hkl |
104872 | 2014-03-11 | cif/ hkl/ Adding structures of 2239034 via cif-deposit CGI script. |
2239034.cif 2239034.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.