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Information card for entry 2229459
Preview
| Coordinates | 2229459.cif |
|---|---|
| Structure factors | 2229459.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Pyrimidin-2-amine‒1-phenylcyclopentane-1-carboxylic acid (1/1) |
|---|---|
| Formula | C16 H19 N3 O2 |
| Calculated formula | C16 H19 N3 O2 |
| SMILES | OC(=O)C1(c2ccccc2)CCCC1.c1nc(N)ncc1 |
| Title of publication | Pyrimidin-2-amine‒1-phenylcyclopentane-1-carboxylic acid (1/1) |
| Authors of publication | He, Guangwen; Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o552 - o553 |
| a | 9.1461 ± 0.0018 Å |
| b | 10.49 ± 0.002 Å |
| c | 15.474 ± 0.003 Å |
| α | 90° |
| β | 98.14 ± 0.03° |
| γ | 90° |
| Cell volume | 1469.7 ± 0.5 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1751 |
| Weighted residual factors for all reflections included in the refinement | 0.1777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.208 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2229459.cif 2229459.hkl |
| 181215 | 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 2/22/94. |
2229459.cif 2229459.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. |
2229459.cif 2229459.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229459.cif 2229459.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. | 2229459.cif 2229459.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229459.cif 2229459.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229459.cif 2229459.hkl |
| 17516 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229459 via cif-deposit CGI script. |
2229459.cif |
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Users of the data should acknowledge the original authors of the
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