Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240301
Preview
| Coordinates | 2240301.cif |
|---|---|
| Structure factors | 2240301.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[(2<i>S</i>,5<i>R</i>)-4-Oxo-2,3-diphenyl-1,3-thiazinan-5-yl]acetamide 0.375-hydrate |
|---|---|
| Formula | C36 H36 N4 O4.75 S2 |
| Calculated formula | C36 H36 N4 O4.75 S2 |
| Title of publication | Crystal structure of <i>N</i>-[(2<i>S</i>,5<i>R</i>)-4-oxo-2,3-diphenyl-1,3-thiazinan-5-yl]acetamide 0.375-hydrate |
| Authors of publication | Yennawar, Hemant P.; Singh, Harnoor; Silverberg, Lee J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 62 - 64 |
| a | 13.3438 ± 0.0012 Å |
| b | 13.3438 ± 0.0012 Å |
| c | 40.237 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7164.5 ± 1.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.198 |
| Weighted residual factors for all reflections included in the refinement | 0.216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240301.cif 2240301.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240301.cif 2240301.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240301.cif 2240301.hkl |
| 128733 | 2014-12-14 | cif/ hkl/ Adding structures of 2240301 via cif-deposit CGI script. |
2240301.cif 2240301.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.