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Information card for entry 1503636
Preview
| Coordinates | 1503636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H24 N2 O2 |
|---|---|
| Calculated formula | C18 H24 N2 O2 |
| SMILES | N1=C(OC[C@@H]1C(C)C)c1cc(ccc1)C1=N[C@H](CO1)C(C)C |
| Title of publication | Modular synthesis of oxazolines and their derivatives. |
| Authors of publication | Mei, Luo; Hai, Zhang Jia; Jie, Sun; Ming, Zhou Shi; Hao, Yin; Liang, Hu Ke |
| Journal of publication | Journal of combinatorial chemistry |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 220 - 227 |
| a | 5.8138 ± 0.0015 Å |
| b | 9.773 ± 0.003 Å |
| c | 15.314 ± 0.004 Å |
| α | 84.585 ± 0.004° |
| β | 88.44 ± 0.005° |
| γ | 79.196 ± 0.005° |
| Cell volume | 850.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1334 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503636.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1503636.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503636.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503636.cif |
| 38824 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503636 via cif-deposit CGI script. |
1503636.cif |
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Users of the data should acknowledge the original authors of the
structural data.