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Information card for entry 2240123
Preview
| Coordinates | 2240123.cif |
|---|---|
| Structure factors | 2240123.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Benzo[<i>b</i>]thiophen-2-yl)-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole |
|---|---|
| Formula | C19 H17 N3 O3 S |
| Calculated formula | C19 H17 N3 O3 S |
| SMILES | s1c(cc2ccccc12)c1n[nH]nc1c1cc(OC)c(OC)c(OC)c1 |
| Title of publication | Comparison of crystal structures of 4-(benzo[<i>b</i>]thiophen-2-yl)-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole and 4-(benzo[<i>b</i>]thiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole |
| Authors of publication | Penthala, Narsimha Reddy; Madadi, Nikhil Reddy; Bommagani, Shobanbabu; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 392 - 395 |
| a | 11.8983 ± 0.0002 Å |
| b | 8.186 ± 0.0001 Å |
| c | 18.4582 ± 0.0003 Å |
| α | 90° |
| β | 105.505 ± 0.0007° |
| γ | 90° |
| Cell volume | 1732.39 ± 0.05 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240123.cif 2240123.hkl |
| 181321 | 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 2/24/01. |
2240123.cif 2240123.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. |
2240123.cif 2240123.hkl |
| 125904 | 2014-10-26 | cif/ hkl/ Adding structures of 2240123, 2240124 via cif-deposit CGI script. |
2240123.cif 2240123.hkl |
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Users of the data should acknowledge the original authors of the
structural data.