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Information card for entry 4029455
Preview
| Coordinates | 4029455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H48 Br N3 O10 |
|---|---|
| Calculated formula | C34 H48 Br N3 O10 |
| SMILES | [C@@]12([C@@H](C[C@H](CC1)N2C(=O)c1ccc(cc1)Br)C(=O)N1[C@]2([C@@H](C[C@@H]1CC2)C(=O)N1[C@]2([C@@H](C[C@@H]1CC2)C(=O)O)COC)COC)COC.O.O |
| Title of publication | Robust trans-Amide Helical Structure of Oligomers of Bicyclic Mimics of β-Proline: Impact of Positional Switching of Bridgehead Substituent on Amide cis-trans Equilibrium. |
| Authors of publication | Wang, Siyuan; Otani, Yuko; Liu, Xin; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 11 |
| Pages of publication | 5287 - 5300 |
| a | 10.0129 ± 0.0019 Å |
| b | 17.402 ± 0.003 Å |
| c | 20.03 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3490.1 ± 1.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0226 |
| Residual factor for significantly intense reflections | 0.0205 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.0546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178473 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94. |
4029455.cif |
| 119210 | 2014-07-05 | cif/ Updating files of 4029450, 4029451, 4029452, 4029453, 4029454, 4029455 Original log message: Adding full bibliography for 4029450--4029455.cif. |
4029455.cif |
| 113901 | 2014-05-17 | cif/ Adding structures of 4029450, 4029451, 4029452, 4029453, 4029454, 4029455 via cif-deposit CGI script. |
4029455.cif |
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Users of the data should acknowledge the original authors of the
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