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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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