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Information card for entry 2237305
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| Coordinates | 2237305.cif |
|---|---|
| Structure factors | 2237305.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(Acetoxymethyl)benzoic acid |
|---|---|
| Formula | C10 H10 O4 |
| Calculated formula | C10 H10 O4 |
| SMILES | O=C(O)c1c(cccc1)COC(=O)C |
| Title of publication | 2-(Acetoxymethyl)benzoic acid |
| Authors of publication | Gainsford, Graeme J.; Schwörer, Ralf |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o259 |
| a | 6.2134 ± 0.0009 Å |
| b | 8.2415 ± 0.0009 Å |
| c | 9.628 ± 0.0011 Å |
| α | 77.54 ± 0.01° |
| β | 83.364 ± 0.011° |
| γ | 73.081 ± 0.012° |
| Cell volume | 459.84 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2237305.cif 2237305.hkl |
| 181295 | 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 2/23/73. |
2237305.cif 2237305.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237305.cif 2237305.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. | 2237305.cif 2237305.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237305.cif 2237305.hkl |
| 75312 | 2013-03-09 | cif/ Adding structures of 2237305 via cif-deposit CGI script. |
2237305.cif |
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Users of the data should acknowledge the original authors of the
structural data.