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Information card for entry 2228700
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| Coordinates | 2228700.cif |
|---|---|
| Structure factors | 2228700.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | <i>N</i>-(4-Methylphenyl)succinamic acid |
|---|---|
| Chemical name | 3-[(4-methylphenyl)carbamoyl]propanoic acid |
| Formula | C11 H13 N O3 |
| Calculated formula | C11 H13 N O3 |
| SMILES | c1(ccc(cc1)C)NC(=O)CCC(=O)O |
| Title of publication | <i>N</i>-(4-Methylphenyl)succinamic acid |
| Authors of publication | Saraswathi, B. S.; Foro, Sabine; Gowda, B. Thimme; Fuess, Hartmut |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o227 |
| a | 4.96 ± 0.001 Å |
| b | 8.09 ± 0.002 Å |
| c | 13.893 ± 0.002 Å |
| α | 83.52 ± 0.02° |
| β | 80.08 ± 0.02° |
| γ | 78.15 ± 0.01° |
| Cell volume | 535.7 ± 0.19 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1787 |
| Weighted residual factors for all reflections included in the refinement | 0.1936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228700.cif 2228700.hkl |
| 181208 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/87. |
2228700.cif 2228700.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228700.cif 2228700.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228700.cif 2228700.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. | 2228700.cif 2228700.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228700.cif 2228700.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228700.cif 2228700.hkl |
| 9832 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228700 via cif-deposit CGI script. |
2228700.cif |
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Users of the data should acknowledge the original authors of the
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