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Information card for entry 1545163
Preview
| Coordinates | 1545163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H93 N11 O11 |
|---|---|
| Calculated formula | C55 H93 N11 O11 |
| SMILES | c1(ccccc1)COC(=O)N[C@](C(C)C)(C)C(=O)N[C@](C(C)C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@](C(C)C)(C)C(=O)N[C@@](C(C)C)(C)C(=O)NC.C(#N)C |
| Title of publication | A tendril perversion in a helical oligomer: trapping and characterizing a mobile screw-sense reversal. |
| Authors of publication | Tomsett, Michael; Maffucci, Irene; Le Bailly, Bryden A. F.; Byrne, Liam; Bijvoets, Stefan M.; Lizio, M. Giovanna; Raftery, James; Butts, Craig P.; Webb, Simon J.; Contini, Alessandro; Clayden, Jonathan |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 3007 - 3018 |
| a | 13.6336 ± 0.0003 Å |
| b | 14.6369 ± 0.0003 Å |
| c | 33.2755 ± 0.0007 Å |
| α | 90° |
| β | 89.215 ± 0.002° |
| γ | 90° |
| Cell volume | 6639.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1879 |
| Residual factor for significantly intense reflections | 0.1544 |
| Weighted residual factors for significantly intense reflections | 0.3885 |
| Weighted residual factors for all reflections included in the refinement | 0.4276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.383 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196341 (current) | 2017-05-06 | cif/ Updating files of 1545162, 1545163 Original log message: Adding full bibliography for 1545162--1545163.cif. |
1545163.cif |
| 195008 | 2017-04-05 | cif/ Updating files of 1545162, 1545163 Original log message: Adding full bibliography for 1545162--1545163.cif. |
1545163.cif |
| 190957 | 2017-01-26 | cif/ Adding structures of 1545162, 1545163 via cif-deposit CGI script. |
1545163.cif |
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Users of the data should acknowledge the original authors of the
structural data.