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Information card for entry 2240530
Preview
| Coordinates | 2240530.cif |
|---|---|
| Structure factors | 2240530.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(4-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one |
|---|---|
| Formula | C20 H14 N2 O3 S |
| Calculated formula | C20 H14 N2 O3 S |
| SMILES | C1(c2ccc(cc2)N(=O)=O)N(C(=O)c2ccccc2S1)c1ccccc1 |
| Title of publication | Crystal structures of 2-(4-nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one and 2-(2-nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one |
| Authors of publication | Yennawar, Hemant; Cali, Aaron S.; Xie, Yiwen; Silverberg, Lee J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 414 - 417 |
| a | 8.1787 ± 0.0012 Å |
| b | 9.619 ± 0.0014 Å |
| c | 12.0881 ± 0.0018 Å |
| α | 73.673 ± 0.003° |
| β | 71.158 ± 0.003° |
| γ | 86.167 ± 0.003° |
| Cell volume | 863.4 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240530.cif 2240530.hkl |
| 181325 | 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 2/24/05. |
2240530.cif 2240530.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. |
2240530.cif 2240530.hkl |
| 134398 | 2015-03-26 | cif/ hkl/ Adding structures of 2240530, 2240531 via cif-deposit CGI script. |
2240530.cif 2240530.hkl |
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Users of the data should acknowledge the original authors of the
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