Methyl 3-[3-(ethoxycarbonyl)thioureido]-1H-pyrazole-5-carboxylate
The title compound, C9H12N4O4S, was proven to be the product of the reaction of methyl 5-amino-1H-pyrazole-3-carboxylate with ethyl isothiocyanatocarbonate. All non-H atoms of the molecule are planar, the mean deviation from the least squares plane being 0.048 Å. The intra...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2009-06-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536809016742 |
| _version_ | 1818938069372370944 |
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| author | Buwen Huang Pei-Pei Kung Arnold L. Rheingold Antonio DiPasquale Alex Yanovsky |
| author_facet | Buwen Huang Pei-Pei Kung Arnold L. Rheingold Antonio DiPasquale Alex Yanovsky |
| author_sort | Buwen Huang |
| collection | DOAJ |
| description | The title compound, C9H12N4O4S, was proven to be the product of the reaction of methyl 5-amino-1H-pyrazole-3-carboxylate with ethyl isothiocyanatocarbonate. All non-H atoms of the molecule are planar, the mean deviation from the least squares plane being 0.048 Å. The intramolecular N—H...O bond involving the NH-group, which links the thiourea and pyrazole fragments, closes a six-membered pseudo-heterocyclic ring, and two more hydrogen bonds (N—H...O with the participation of the pyrazole NH group and N—H...S involving the second thiourea NH group) link the molecules into infinite chains running along [1overline{2}0]. |
| first_indexed | 2024-12-20T06:01:59Z |
| format | Article |
| id | doaj.art-e3409e3586594cd6b557dcf11ef568fd |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-20T06:01:59Z |
| publishDate | 2009-06-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-e3409e3586594cd6b557dcf11ef568fd2022-12-21T19:50:54ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682009-06-01656o1249o124910.1107/S1600536809016742Methyl 3-[3-(ethoxycarbonyl)thioureido]-1H-pyrazole-5-carboxylateBuwen HuangPei-Pei KungArnold L. RheingoldAntonio DiPasqualeAlex YanovskyThe title compound, C9H12N4O4S, was proven to be the product of the reaction of methyl 5-amino-1H-pyrazole-3-carboxylate with ethyl isothiocyanatocarbonate. All non-H atoms of the molecule are planar, the mean deviation from the least squares plane being 0.048 Å. The intramolecular N—H...O bond involving the NH-group, which links the thiourea and pyrazole fragments, closes a six-membered pseudo-heterocyclic ring, and two more hydrogen bonds (N—H...O with the participation of the pyrazole NH group and N—H...S involving the second thiourea NH group) link the molecules into infinite chains running along [1overline{2}0].http://scripts.iucr.org/cgi-bin/paper?S1600536809016742 |
| spellingShingle | Buwen Huang Pei-Pei Kung Arnold L. Rheingold Antonio DiPasquale Alex Yanovsky Methyl 3-[3-(ethoxycarbonyl)thioureido]-1H-pyrazole-5-carboxylate Acta Crystallographica Section E |
| title | Methyl 3-[3-(ethoxycarbonyl)thioureido]-1H-pyrazole-5-carboxylate |
| title_full | Methyl 3-[3-(ethoxycarbonyl)thioureido]-1H-pyrazole-5-carboxylate |
| title_fullStr | Methyl 3-[3-(ethoxycarbonyl)thioureido]-1H-pyrazole-5-carboxylate |
| title_full_unstemmed | Methyl 3-[3-(ethoxycarbonyl)thioureido]-1H-pyrazole-5-carboxylate |
| title_short | Methyl 3-[3-(ethoxycarbonyl)thioureido]-1H-pyrazole-5-carboxylate |
| title_sort | methyl 3 3 ethoxycarbonyl thioureido 1h pyrazole 5 carboxylate |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536809016742 |
| work_keys_str_mv | AT buwenhuang methyl33ethoxycarbonylthioureido1hpyrazole5carboxylate AT peipeikung methyl33ethoxycarbonylthioureido1hpyrazole5carboxylate AT arnoldlrheingold methyl33ethoxycarbonylthioureido1hpyrazole5carboxylate AT antoniodipasquale methyl33ethoxycarbonylthioureido1hpyrazole5carboxylate AT alexyanovsky methyl33ethoxycarbonylthioureido1hpyrazole5carboxylate |