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Information card for entry 1503655
Preview
| Coordinates | 1503655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H27 N5 O3 |
|---|---|
| Calculated formula | C24 H27 N5 O3 |
| SMILES | O(c1c(OC)ccc([C@H]2C(C#N)(C#N)C(=C(C#N)C3=CCCC[C@H]23)N)c1)C.N(C=O)(C)C.O(c1c(OC)ccc([C@@H]2C(C#N)(C#N)C(=C(C#N)C3=CCCC[C@@H]23)N)c1)C.N(C=O)(C)C |
| Title of publication | Green Method for the Synthesis of Highly Substituted Cyclohexa-1,3-diene, Polyhydroindene, Polyhydronaphthalene, Isochromene, Isothiochromene, and Isoquinoline Derivatives in Ionic Liquids |
| Authors of publication | Wang, Xiang-Shan; Wu, Jian-Rong; Zhou, Jie; Tu, Shu-Jiang |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 1011 |
| a | 30.9404 ± 0.0004 Å |
| b | 9.1578 ± 0.0001 Å |
| c | 16.8812 ± 0.0002 Å |
| α | 90° |
| β | 99.108 ± 0.001° |
| γ | 90° |
| Cell volume | 4722.91 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1415 |
| Weighted residual factors for all reflections included in the refinement | 0.1587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
1503655.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. |
1503655.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503655.cif |
| 38843 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503655 via cif-deposit CGI script. |
1503655.cif |
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