Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503656
Preview
| Coordinates | 1503656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 6-Amino-8,8a-dihydro-8-(3,4-dichlorophenyl)-1H-isochromene-5,7,7(3H)-tricarbonitrile dimethylformamide solvate |
|---|---|
| Formula | C21 H19 Cl2 N5 O2 |
| Calculated formula | C21 H18 Cl2 N5 O2 |
| SMILES | C12=CCOC[C@@H]2[C@@H](c2cc(c(cc2)Cl)Cl)C(C(=C1C#N)N)(C#N)C#N.N(C=O)(C)C.C12=CCOC[C@H]2[C@H](c2cc(c(cc2)Cl)Cl)C(C(=C1C#N)N)(C#N)C#N.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 | 16.7648 ± 0.0005 Å |
| b | 9.245 ± 0.0002 Å |
| c | 15.4532 ± 0.0005 Å |
| α | 90° |
| β | 114.316 ± 0.002° |
| γ | 90° |
| Cell volume | 2182.63 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1014 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1771 |
| Weighted residual factors for all reflections included in the refinement | 0.2008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299195 (current) | 2025-04-07 | Updated the '_chemical_name_systematic' data value and changed the '_chemical_formula_sum' data value from 'C21 H18 Cl2 N5 O2' to 'C21 H19 Cl2 N5 O2' in entry 1503656 after consulting the original publication. |
1503656.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. |
1503656.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503656.cif |
| 38844 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503656 via cif-deposit CGI script. |
1503656.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.