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Information card for entry 1507123
Preview
| Coordinates | 1507123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C9 H13 N O3 |
|---|---|
| Calculated formula | C9 H13 N O3 |
| SMILES | O=C(OCC)c1[nH]cc(c1OC)C |
| Title of publication | Synthesis and peptide binding properties of methoxypyrrole amino acids (MOPAS). |
| Authors of publication | Bonauer, Christoph; Zabel, Manfred; König, Burkhard |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 1349 - 1352 |
| a | 7.8615 ± 0.0009 Å |
| b | 6.9727 ± 0.0005 Å |
| c | 8.5838 ± 0.0009 Å |
| α | 90° |
| β | 91.877 ± 0.013° |
| γ | 90° |
| Cell volume | 470.28 ± 0.08 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 173 ± 1 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507123.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507123.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. |
1507123.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507123.cif |
| 51694 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507123 via cif-deposit CGI script. |
1507123.cif |
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Users of the data should acknowledge the original authors of the
structural data.