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Information card for entry 1515990
Preview
| Coordinates | 1515990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H27 N3 O3 |
|---|---|
| Calculated formula | C27 H27 N3 O3 |
| SMILES | C1(=O)CN(C(=O)CN(C(=O)CN1Cc1ccccc1)Cc1ccccc1)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 | 17.384 ± 0.005 Å |
| b | 9.096 ± 0.002 Å |
| c | 28.177 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4455 ± 2 Å3 |
| Cell temperature | 188 ± 1 K |
| Ambient diffraction temperature | 188 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0893 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| 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. |
1515990.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515990.cif |
| 115917 | 2014-06-05 | cif/ Updating files of 1515988, 1515989, 1515990, 1515991 Original log message: Adding full bibliography for 1515988--1515991.cif. |
1515990.cif |
| 112912 | 2014-05-06 | cif/ Adding structures of 1515990 via cif-deposit CGI script. |
1515990.cif |
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Users of the data should acknowledge the original authors of the
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