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Information card for entry 2238568
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| Coordinates | 2238568.cif |
|---|---|
| Structure factors | 2238568.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-Methoxyphenyl)-2,6-dimethyl-1,3-dioxan-4-amine |
|---|---|
| Formula | C13 H19 N O3 |
| Calculated formula | C13 H19 N O3 |
| SMILES | O(C)c1ccc(N[C@H]2O[C@H](O[C@H](C2)C)C)cc1.O(C)c1ccc(N[C@@H]2O[C@@H](O[C@@H](C2)C)C)cc1 |
| Title of publication | <i>N</i>-(4-Methoxyphenyl)-2,6-dimethyl-1,3-dioxan-4-amine |
| Authors of publication | Fatima, Zeenat; Gottimukkal, Rambabu; Reddy, Bandapalli Palakshi; Vijayakumar, Vijayaparthasarathi; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1490 |
| a | 9.6472 ± 0.0006 Å |
| b | 13.8194 ± 0.0008 Å |
| c | 10.5384 ± 0.0006 Å |
| α | 90° |
| β | 114.355 ± 0.003° |
| γ | 90° |
| Cell volume | 1279.93 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1428 |
| Weighted residual factors for all reflections included in the refinement | 0.1621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2238568.cif 2238568.hkl |
| 181307 | 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 2/23/85. |
2238568.cif 2238568.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. |
2238568.cif 2238568.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238568.cif 2238568.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238568.cif 2238568.hkl |
| 88712 | 2013-10-02 | cif/ Adding structures of 2238568 via cif-deposit CGI script. |
2238568.cif |
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Users of the data should acknowledge the original authors of the
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