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Information card for entry 2020971
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| Coordinates | 2020971.cif |
|---|---|
| Structure factors | 2020971.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(3-Benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-2-yl)-2-methoxybenzamide |
|---|---|
| Formula | C23 H21 N O3 S |
| Calculated formula | C23 H21 N O3 S |
| SMILES | C(=O)(c1c(cccc1)OC)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 |
| Title of publication | Four closely related <i>N</i>-(3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-2-yl)benzamides: order <i>versus</i> disorder, and similar molecular conformations but different modes of supramolecular aggregation, with a new disordered refinement of 2-amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene |
| Authors of publication | Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 45 - 53 |
| a | 8.5129 ± 0.0009 Å |
| b | 12.923 ± 0.0014 Å |
| c | 19.031 ± 0.002 Å |
| α | 96.811 ± 0.005° |
| β | 102.665 ± 0.006° |
| γ | 105.321 ± 0.005° |
| Cell volume | 1935.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1271 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205700 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2020968, 2020969, 2020970, 2020971, 2020972 via cif-deposit CGI script. |
2020971.cif 2020971.hkl |
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