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12-(4-Chloro-phen-yl)-7-methyl-10-phenyl-3,4,5,6,8,10-hexa-aza-tricyclo-[7.3.0.0]dodeca-1(9),2,4,7,11-penta-ene.

ABSTRACT: The 12 non-H atoms defining the triple-fused-ring system in the title compound, C(19)H(13)ClN(6), are almost coplanar (r.m.s. deviation = 0.023?Å). The chloro-substituted ring is almost effectively coplanar with the central atoms [dihedral angle = 6.74?(13)°], but the N-bound benzene ring is not [dihedral angle = 54.38?(13)°]. In the crystal, supra-molecular chains along the a axis sustained by C-H?? and ?-? [centroid-centroid distance between N(4)C and C(4)N five-membered rings = 3.484?(2)?Å] stacking occur. A very long C-Cl?? contact is also seen.

SUBMITTER: Shah RD

PROVIDER: S-EPMC3011633 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

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12-(4-Chloro-phen-yl)-7-methyl-10-phenyl-3,4,5,6,8,10-hexa-aza-tricyclo-[7.3.0.0]dodeca-1(9),2,4,7,11-penta-ene.

Shah Rina D RD Jotani Mukesh M MM Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20101127 Pt 12

The 12 non-H atoms defining the triple-fused-ring system in the title compound, C(19)H(13)ClN(6), are almost coplanar (r.m.s. deviation = 0.023 Å). The chloro-substituted ring is almost effectively coplanar with the central atoms [dihedral angle = 6.74 (13)°], but the N-bound benzene ring is not [dihedral angle = 54.38 (13)°]. In the crystal, supra-molecular chains along the a axis sustained by C-H⋯π and π-π [centroid-centroid distance between N(4)C and C(4)N five-membered rings = 3.484 (2) Å] s ...[more]

PMID: 21589583

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