4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one
The title molecule, C(12)H(11)N(3)O(4), is essentially planar, the r.m.s. deviation for all non-H atoms being 0.068 angstrom. An intramolecular C-H center dot center dot center dot N hydrogen bond occurs. The crystal packing is dominated by pi-pi interactions [shortest centroid-centroid distance = 3...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Published: |
International Union of Crystallography
2010
|
| Subjects: |
| _version_ | 1796946545836294144 |
|---|---|
| author | Romeiro, G.A. Ribeiro, C.M.R. Wardell, S.M.S.V. Wardell, J.L. Ng, S.W. Tiekink, E.R.T. |
| author_facet | Romeiro, G.A. Ribeiro, C.M.R. Wardell, S.M.S.V. Wardell, J.L. Ng, S.W. Tiekink, E.R.T. |
| author_sort | Romeiro, G.A. |
| collection | UM |
| description | The title molecule, C(12)H(11)N(3)O(4), is essentially planar, the r.m.s. deviation for all non-H atoms being 0.068 angstrom. An intramolecular C-H center dot center dot center dot N hydrogen bond occurs. The crystal packing is dominated by pi-pi interactions [shortest centroid-centroid distance = 3.6312 (16) angstrom], which lead to supra-molecular chains that are linked into a three-dimensional network via C-H center dot center dot center dot O contacts. The crystal was found to be a non-merohedral twin ( twin law -1 0 0/0 - 1 0/0.784 0 1), the fractional contribution of the minor component being approximately 22%. |
| first_indexed | 2024-03-06T05:33:25Z |
| format | Article |
| id | um.eprints-13288 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:33:25Z |
| publishDate | 2010 |
| publisher | International Union of Crystallography |
| record_format | dspace |
| spelling | um.eprints-132882019-01-31T05:18:48Z http://eprints.um.edu.my/13288/ 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one Romeiro, G.A. Ribeiro, C.M.R. Wardell, S.M.S.V. Wardell, J.L. Ng, S.W. Tiekink, E.R.T. QD Chemistry The title molecule, C(12)H(11)N(3)O(4), is essentially planar, the r.m.s. deviation for all non-H atoms being 0.068 angstrom. An intramolecular C-H center dot center dot center dot N hydrogen bond occurs. The crystal packing is dominated by pi-pi interactions [shortest centroid-centroid distance = 3.6312 (16) angstrom], which lead to supra-molecular chains that are linked into a three-dimensional network via C-H center dot center dot center dot O contacts. The crystal was found to be a non-merohedral twin ( twin law -1 0 0/0 - 1 0/0.784 0 1), the fractional contribution of the minor component being approximately 22%. International Union of Crystallography 2010 Article PeerReviewed Romeiro, G.A. and Ribeiro, C.M.R. and Wardell, S.M.S.V. and Wardell, J.L. and Ng, S.W. and Tiekink, E.R.T. (2010) 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one. Acta Crystallographica Section E: Structure Reports Online, 66 (6). O1450-U1762. ISSN 1600-5368, |
| spellingShingle | QD Chemistry Romeiro, G.A. Ribeiro, C.M.R. Wardell, S.M.S.V. Wardell, J.L. Ng, S.W. Tiekink, E.R.T. 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one |
| title | 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one |
| title_full | 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one |
| title_fullStr | 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one |
| title_full_unstemmed | 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one |
| title_short | 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one |
| title_sort | 4 dimethylamino methylidene 2 4 nitrophenyl 1 3 oxazol 5 4h one |
| topic | QD Chemistry |
| work_keys_str_mv | AT romeiroga 4dimethylaminomethylidene24nitrophenyl13oxazol54hone AT ribeirocmr 4dimethylaminomethylidene24nitrophenyl13oxazol54hone AT wardellsmsv 4dimethylaminomethylidene24nitrophenyl13oxazol54hone AT wardelljl 4dimethylaminomethylidene24nitrophenyl13oxazol54hone AT ngsw 4dimethylaminomethylidene24nitrophenyl13oxazol54hone AT tiekinkert 4dimethylaminomethylidene24nitrophenyl13oxazol54hone |