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Information card for entry 1515988
Preview
| Coordinates | 1515988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H36 N4 O4 |
|---|---|
| Calculated formula | C36 H36 N4 O4 |
| SMILES | O=C1CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CN(C(=O)CN1Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Small Head-to-Tail Macrocyclic α-Peptoids. |
| Authors of publication | Culf, Adrian S.; Cuperlović-Culf, Miroslava; Léger, Daniel A; Decken, Andreas |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 10 |
| Pages of publication | 2780 - 2783 |
| a | 10.915 ± 0.004 Å |
| b | 10.002 ± 0.003 Å |
| c | 27.209 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2970.5 ± 1.7 Å3 |
| Cell temperature | 188 ± 1 K |
| Ambient diffraction temperature | 188 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1129 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1353 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515988.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1515988.cif |
| 115917 | 2014-06-05 | cif/ Updating files of 1515988, 1515989, 1515990, 1515991 Original log message: Adding full bibliography for 1515988--1515991.cif. |
1515988.cif |
| 112910 | 2014-05-06 | cif/ Adding structures of 1515988 via cif-deposit CGI script. |
1515988.cif |
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