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Information card for entry 7151734
Preview
| Coordinates | 7151734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound-72 |
|---|---|
| Formula | C30 H35 Cl2 N7 O5 S2 |
| Calculated formula | C30 H35 Cl2 N7 O5 S2 |
| SMILES | S(=O)(=O)(n1cnc([C@H]2[C@H]3[C@@H](CN(C3=O)C(c3ccccc3)c3ccccc3)Cc3ncn(S(=O)(=O)N(C)C)c23)c1)N(C)C.ClCCl.S(=O)(=O)(n1cnc([C@@H]2[C@@H]3[C@H](CN(C3=O)C(c3ccccc3)c3ccccc3)Cc3ncn(S(=O)(=O)N(C)C)c23)c1)N(C)C.ClCCl |
| Title of publication | Intramolecular Diels-Alder chemistry of 4-vinylimidazoles. |
| Authors of publication | He, Yong; Krishnamoorthy, Pasupathy; Lima, Heather M.; Chen, Yingzhong; Wu, Haiyan; Sivappa, Rasapalli; Dias, H. V. Rasika; Lovely, Carl J. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 2685 - 2701 |
| a | 16.9209 ± 0.0013 Å |
| b | 10.9678 ± 0.0009 Å |
| c | 19.3539 ± 0.0015 Å |
| α | 90° |
| β | 114.309 ± 0.001° |
| γ | 90° |
| Cell volume | 3273.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180303 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151734.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151734.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151734.cif |
| 21246 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151732, 7151733, 7151734 via cif-deposit CGI script. |
7151734.cif |
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