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Information card for entry 2237651
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| Coordinates | 2237651.cif |
|---|---|
| Structure factors | 2237651.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-Amino-6-methylquinolin-1-ium 3-carboxypropanoate |
|---|---|
| Formula | C14 H16 N2 O4 |
| Calculated formula | C14 H16 N2 O4 |
| SMILES | [nH+]1c2ccc(c(N)c2ccc1)C.O=C(O)CCC(=O)[O-] |
| Title of publication | 5-Amino-6-methylquinolin-1-ium 3-carboxypropanoate |
| Authors of publication | Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o539 - o540 |
| a | 8.0784 ± 0.0003 Å |
| b | 10.8234 ± 0.0004 Å |
| c | 16.4366 ± 0.0006 Å |
| α | 91.608 ± 0.002° |
| β | 101.039 ± 0.002° |
| γ | 105.782 ± 0.002° |
| Cell volume | 1352.49 ± 0.09 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0972 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1706 |
| Weighted residual factors for all reflections included in the refinement | 0.1998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2237651.cif 2237651.hkl |
| 181298 | 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 2/23/76. |
2237651.cif 2237651.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. |
2237651.cif 2237651.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237651.cif 2237651.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237651.cif 2237651.hkl |
| 85391 | 2013-05-07 | cif/ Adding structures of 2237651 via cif-deposit CGI script. |
2237651.cif |
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Users of the data should acknowledge the original authors of the
structural data.