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Information card for entry 4511716
Preview
| Coordinates | 4511716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H22 N4 O6 |
|---|---|
| Calculated formula | C19 H22 N4 O6 |
| SMILES | N1(C(=O)NC(=O)[C@]2(C1=O)Cc1cc(N(=O)=O)ccc1N1CCOC[C@H]21)CCCC.N1(C(=O)NC(=O)[C@@]2(C1=O)Cc1cc(N(=O)=O)ccc1N1CCOC[C@@H]21)CCCC |
| Title of publication | Diastereoselective T-Reaction of 1-Alkyl-5-(5-nitro-2-N-morpholino-benzylidene)barbituric Acids in the Solid State: Synthesis of 1-Alkyl-2,4,6-trioxoperhydropyrimidino-5-spiro-10′-(7′-nitro-1′,3′,4′,9′,10′,10a′-hexahydro-2′-oxa)-4a′-azaphenanthrenes and Their 2′-Thia Analogues |
| Authors of publication | Krasnov, Konstantin A.; Khrustalev, Victor N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 3975 |
| a | 6.7833 ± 0.0003 Å |
| b | 11.0656 ± 0.0005 Å |
| c | 13.3501 ± 0.0006 Å |
| α | 70.288 ± 0.001° |
| β | 87.062 ± 0.001° |
| γ | 84.885 ± 0.001° |
| Cell volume | 939.36 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179664 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511716.cif |
| 122824 | 2014-09-06 | cif/ Updating files of 4511715, 4511716 Original log message: Adding full bibliography for 4511715--4511716.cif. |
4511716.cif |
| 120829 | 2014-07-29 | cif/ Adding structures of 4511715, 4511716 via cif-deposit CGI script. |
4511716.cif |
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