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Information card for entry 2242407
Preview
Coordinates | 2242407.cif |
---|---|
Structure factors | 2242407.hkl |
Original IUCr paper | HTML |
Chemical name | (2<i>S</i>)-2-(3-Nitrophenyl)-3-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-1,3-thiazin-4-one |
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Formula | C16 H14 N2 O3 S |
Calculated formula | C16 H14 N2 O3 S |
SMILES | C1(c2ccc(cc2)N(=O)=O)N(C(=O)CCS1)c1ccccc1 |
Title of publication | Spontaneous resolution and crystal structure of (2<i>S</i>)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one; crystal structure of <i>rac</i>-2-(4-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one |
Authors of publication | Yennawar, Hemant P.; Bradley, Heather G.; Perhonitch, Kristen C.; Reppert, Haley E.; Silverberg, Lee J. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 4 |
Pages of publication | 454 - 457 |
a | 15.801 ± 0.006 Å |
b | 10.28 ± 0.004 Å |
c | 18.46 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2999 ± 2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1223 |
Residual factor for significantly intense reflections | 0.0776 |
Weighted residual factors for significantly intense reflections | 0.1954 |
Weighted residual factors for all reflections included in the refinement | 0.2163 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2242407.html
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