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Information card for entry 8102796
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| Coordinates | 8102796.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | ethyl 2-(3-(2-fluorobenzyloxy) ureido) acetate |
|---|---|
| Formula | C12 H15 F N2 O4 |
| Calculated formula | C12 H15 F N2 O4 |
| SMILES | Fc1c(CONC(=O)NCC(=O)OCC)cccc1 |
| Title of publication | Crystal structure of ethyl 2-(3-(2-fluorobenzyloxy)ureido)acetate, C12H15FN2O4 |
| Authors of publication | Jin-Jin Wei; Xi Mai; Hong-Ying Xia; Wei Tong; Li Lin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 553 |
| a | 16.5402 ± 0.0014 Å |
| b | 4.8905 ± 0.0005 Å |
| c | 16.7576 ± 0.0016 Å |
| α | 90° |
| β | 96.629 ± 0.001° |
| γ | 90° |
| Cell volume | 1346.5 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1051 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102796.cif |
| 202018 | 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. |
8102796.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. |
8102796.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102796.cif |
| 13535 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102796 via cif-deposit CGI script. |
8102796.cif |
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Users of the data should acknowledge the original authors of the
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