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Information card for entry 4517187
Preview
| Coordinates | 4517187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H24 N4 O S |
|---|---|
| Calculated formula | C27 H24 N4 O S |
| SMILES | S1/C(N(c2ccccc2)CC1)=C(\c1n(Cc2ccc(OC)cc2)c2c(n1)cc(C)cc2)C#N |
| Title of publication | One-Pot Synthesis of Unsymmetrical Bis-Heterocycles: Benzimidazole-, Benzoxazole-, and Benzothiazole-Linked Thiazolidines. |
| Authors of publication | Lu, Hsueh-Yuan; Barve, Indrajeet J.; Selvaraju, Manikandan; Sun, Chung-Ming |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2019 |
| a | 15.9136 ± 0.0005 Å |
| b | 8.7495 ± 0.0003 Å |
| c | 17.2835 ± 0.0006 Å |
| α | 90° |
| β | 112.471 ± 0.001° |
| γ | 90° |
| Cell volume | 2223.77 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245079 (current) | 2019-12-14 | cif/ Adding structures of 4517187 via cif-deposit CGI script. |
4517187.cif |
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Users of the data should acknowledge the original authors of the
structural data.