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Information card for entry 2020972
Preview
| Coordinates | 2020972.cif |
|---|---|
| Structure factors | 2020972.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene |
|---|---|
| Formula | C15 H15 N O S |
| Calculated formula | C15 H15 N O S |
| 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 | 9.208 ± 0.0004 Å |
| b | 14.0485 ± 0.0007 Å |
| c | 10.3826 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1343.08 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020972.cif 2020972.hkl |
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Users of the data should acknowledge the original authors of the
structural data.