7-(4-Bromophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine
In the title compound, C18H11BrN6, the phenyl ring is almost coplanar [dihedral angle 7.2 (1)°] with the planar (r.m.s. deviation 0.039 Å) tricyclic ring system while the 4-bromophenyl ring makes a dihedral angle of 33.98 (6)&am...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2010-03-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536810004368 |
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doaj-771f7c00d1b1485ba531e920cc13ba892020-11-24T21:26:25ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682010-03-01663o574o57410.1107/S16005368100043687-(4-Bromophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidineRay J. ButcherJerry P. JasinskiRina D. ShahMukesh M. JotaniIn the title compound, C18H11BrN6, the phenyl ring is almost coplanar [dihedral angle 7.2 (1)°] with the planar (r.m.s. deviation 0.039 Å) tricyclic ring system while the 4-bromophenyl ring makes a dihedral angle of 33.98 (6)° with the ring system. Weak intermolecular C—H...N and C—H...Br hydrogen-bonding interactions and π–π stacking [centroid–centroid distances = 3.7971 (17) and 3.5599 (16) Å] stabilize the crystal packing. A comparison of the structure to a MOPAC PM3 geometry optimization calculation in vacuo supports these observations. http://scripts.iucr.org/cgi-bin/paper?S1600536810004368 |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Ray J. Butcher Jerry P. Jasinski Rina D. Shah Mukesh M. Jotani |
| spellingShingle |
Ray J. Butcher Jerry P. Jasinski Rina D. Shah Mukesh M. Jotani 7-(4-Bromophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine Acta Crystallographica Section E |
| author_facet |
Ray J. Butcher Jerry P. Jasinski Rina D. Shah Mukesh M. Jotani |
| author_sort |
Ray J. Butcher |
| title |
7-(4-Bromophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine |
| title_short |
7-(4-Bromophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine |
| title_full |
7-(4-Bromophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine |
| title_fullStr |
7-(4-Bromophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine |
| title_full_unstemmed |
7-(4-Bromophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine |
| title_sort |
7-(4-bromophenyl)-9-phenyl-7h-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine |
| publisher |
International Union of Crystallography |
| series |
Acta Crystallographica Section E |
| issn |
1600-5368 |
| publishDate |
2010-03-01 |
| description |
In the title compound, C18H11BrN6, the phenyl ring is almost coplanar [dihedral angle 7.2 (1)°] with the planar (r.m.s. deviation 0.039 Å) tricyclic ring system while the 4-bromophenyl ring makes a dihedral angle of 33.98 (6)° with the ring system. Weak intermolecular C—H...N and C—H...Br hydrogen-bonding interactions and π–π stacking [centroid–centroid distances = 3.7971 (17) and 3.5599 (16) Å] stabilize the crystal packing. A comparison of the structure to a MOPAC PM3 geometry optimization calculation in vacuo supports these observations. |
| url |
http://scripts.iucr.org/cgi-bin/paper?S1600536810004368 |
| work_keys_str_mv |
AT rayjbutcher 74bromophenyl9phenyl7hpyrrolo32etetrazolo15cpyrimidine AT jerrypjasinski 74bromophenyl9phenyl7hpyrrolo32etetrazolo15cpyrimidine AT rinadshah 74bromophenyl9phenyl7hpyrrolo32etetrazolo15cpyrimidine AT mukeshmjotani 74bromophenyl9phenyl7hpyrrolo32etetrazolo15cpyrimidine |
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1725979999820840960 |