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Information card for entry 2230198
Preview
| Coordinates | 2230198.cif |
|---|---|
| Structure factors | 2230198.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Benzyl <i>N</i>-(3-chloro-4-fluorophenyl)carbamate |
|---|---|
| Formula | C14 H11 Cl F N O2 |
| Calculated formula | C14 H11 Cl F N O2 |
| SMILES | Fc1c(Cl)cc(NC(=O)OCc2ccccc2)cc1 |
| Title of publication | Benzyl <i>N</i>-(3-chloro-4-fluorophenyl)carbamate |
| Authors of publication | Singh, Manavendra K.; Agarwal, Alka; Awasthi, Satish K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1137 |
| a | 10.4695 ± 0.0016 Å |
| b | 9.0346 ± 0.0011 Å |
| c | 28.361 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2682.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1109 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1739 |
| Weighted residual factors for all reflections included in the refinement | 0.2341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230198.cif 2230198.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230198.cif 2230198.hkl |
| 181223 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230198.cif 2230198.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2230198.cif 2230198.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230198.cif 2230198.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230198.cif 2230198.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230198.cif 2230198.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230198.cif 2230198.hkl |
| 20278 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230198 via cif-deposit CGI script. |
2230198.cif |
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Users of the data should acknowledge the original authors of the
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