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Information card for entry 4032440
Preview
| Coordinates | 4032440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H39 N9 O3 |
|---|---|
| Calculated formula | C39 H39 N9 O3 |
| SMILES | c1(C)n(Cc2ccccc2)c2CNC(=O)c3c(C)n(c(CNC(=O)c4c(C)n(c(CNC(=O)c1n2)n4)Cc1ccccc1)n3)Cc1ccccc1 |
| Title of publication | Bio-inspired Herringbone Foldamers: Strategy for Changing the Structure of Helices. |
| Authors of publication | Adam, Abdulselam; Haberhauer, Gebhard; Wölper, Christoph |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 8 |
| Pages of publication | 4203 - 4215 |
| a | 14.2403 ± 0.0003 Å |
| b | 14.2403 ± 0.0003 Å |
| c | 32.6696 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5737.4 ± 0.2 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0672 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032440.cif |
| 196143 | 2017-05-05 | cif/ Updating files of 4032437, 4032438, 4032439, 4032440 Original log message: Adding full bibliography for 4032437--4032440.cif. |
4032440.cif |
| 195425 | 2017-04-14 | cif/ Adding structures of 4032437, 4032438, 4032439, 4032440 via cif-deposit CGI script. |
4032440.cif |
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Users of the data should acknowledge the original authors of the
structural data.