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Information card for entry 8102103
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| Coordinates | 8102103.cif |
|---|---|
| External links | ChemSpider |
| Formula | C11 H12 O5 |
|---|---|
| Calculated formula | C11 H12 O5 |
| SMILES | OC(=O)CCc1ccc(OCC(=O)O)cc1 |
| Title of publication | Crystal structure of 3-(4-(carboxymethoxy)phenyl)propanoic acid, C~11~H~12~O~5~ |
| Authors of publication | Tan, S.-S.; Wen, H.-L.; Liu, C.-B.; Peng, X.-P.; Li, X.-S. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 2 |
| Pages of publication | 137 - 138 |
| a | 5.2719 ± 0.0013 Å |
| b | 7.2944 ± 0.0019 Å |
| c | 7.5948 ± 0.0019 Å |
| α | 79.286 ± 0.003° |
| β | 70.251 ± 0.003° |
| γ | 71.238 ± 0.003° |
| Cell volume | 259.3 ± 0.11 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102103.cif |
| 176728 | 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 8. |
8102103.cif |
| 108257 | 2014-03-29 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102103.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102103.cif |
| 12842 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102103 via cif-deposit CGI script. |
8102103.cif |
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Users of the data should acknowledge the original authors of the
structural data.