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N'-[3-Cyano-4-(4-fluoro-phen-yl)-6-meth-oxy-4H-benzo[h]chromen-2-yl]-N,N-dimethyl-methanimidamide.

ABSTRACT: In the title compound, C24H20FN3O2, despite the 4H-pyran ring having a flattened half-chair conformation [the methine C atom lies 0.257?(3)?Å above the plane of the remaining atoms with an r.m.s. deviation of 0.0295?Å], the 14 non-H atoms of the 4H-benzo[h]chromene residue are approximately coplanar (r.m.s. deviation = 0.081?Å). The benzene ring is nearly perpendicular to this plane [dihedral angle = 76.18?(10)°], but the planar (r.m.s. deviation = 0.033?Å) dimethyl-methanimidamide substituent is coplanar [dihedral angle = 1.96?(12)°]. In the crystal, centrosymmetric dimeric aggregates arise from C-H?N inter-actions, and these are connected into supra-molecular layers in the ab plane by C-H?? and ?-? [inter-centroid (central C6 ring)?(outer C6 ring)(i) distance = 3.8564?(14)?Å] inter-actions.

SUBMITTER: Al-Dies AA

PROVIDER: S-EPMC3629518 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

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N'-[3-Cyano-4-(4-fluoro-phen-yl)-6-meth-oxy-4H-benzo[h]chromen-2-yl]-N,N-dimethyl-methanimidamide.

Al-Dies Al-Anood M AA Al-Omar Mohamed A MA Amr Abd El-Galil E Ael-G El-Agrody Ahmed M AM Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20130302 Pt 4

In the title compound, C24H20FN3O2, despite the 4H-pyran ring having a flattened half-chair conformation [the methine C atom lies 0.257 (3) Å above the plane of the remaining atoms with an r.m.s. deviation of 0.0295 Å], the 14 non-H atoms of the 4H-benzo[h]chromene residue are approximately coplanar (r.m.s. deviation = 0.081 Å). The benzene ring is nearly perpendicular to this plane [dihedral angle = 76.18 (10)°], but the planar (r.m.s. deviation = 0.033 Å) dimethyl-methanimidamide substituent i ...[more]

PMID: 23634036

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