Limits...
Crystal structures of methyl 3-phenyl-4,5-di-hydro-1H,3H-benzo[4,5]imidazo[2,1-c][1,4]oxazepine-4-carboxyl-ate and methyl 1-methyl-3-phenyl-4,5-di-hydro-1H,3H-benzo[4,5]imidazo[2,1-c][1,4]oxazepine-4-carboxyl-ate.

Govindaraj J, Raja R, Suresh M, Raghunathan R, SubbiahPandi A - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The phenyl ring makes a dihedral angle of 73.42 (10)° with the benzimidazole ring system mean plane (r.m.s. deviation = 0.015 Å) in (I) and 83.07 (7)° in (II) (r.m.s. deviation = 0.026 Å).The methyl carboxyl-ate groups are planar to within 0.031 (2) in (I) and 0.003 (2) Å in (II).They are inclined to the phenyl and benzimidazole ring system by 33.78 (16) and 87.56 (14)°, respectively, in (I) and by 53.04 (12) and 60.22 (11)°, respectively, in (II).

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics, Pachaiyappa's College for Men, Kanchipuram 631 501, India.

ABSTRACT
The title compounds, C19H18N2O3, (I), and C20H20N2O3, (II), differ only by a methyl substituent on the seven-membered oxazepine ring in (II). In both compounds, these rings have a twist-chair conformation. The phenyl ring makes a dihedral angle of 73.42 (10)° with the benzimidazole ring system mean plane (r.m.s. deviation = 0.015 Å) in (I) and 83.07 (7)° in (II) (r.m.s. deviation = 0.026 Å). The methyl carboxyl-ate groups are planar to within 0.031 (2) in (I) and 0.003 (2) Å in (II). They are inclined to the phenyl and benzimidazole ring system by 33.78 (16) and 87.56 (14)°, respectively, in (I) and by 53.04 (12) and 60.22 (11)°, respectively, in (II). In the crystal of (I), mol-ecules stack in a herringbone fashion and are linked by C-H⋯O hydrogen bonds, forming chains along [100]. In the crystal of (II), there are no significant inter-molecular inter-actions present.

No MeSH data available.


The mol­ecular structure of compound (I), with atom labelling. Displacement ellipsoids are drawn at the 30% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4257324&req=5

fig1: The mol­ecular structure of compound (I), with atom labelling. Displacement ellipsoids are drawn at the 30% probability level.

Mentions: The mol­ecular structure of compound (I) is illustrated in Fig. 1 ▶. The C1—N1—C13 bond angle is 105.2 (2)°. The seven-membered oxazepine ring (O1/N2/C7/C8/C11–C13) has a twist-chair conformation, as can be evidenced by the torsion angles C12—C13—N2—C7 = −3.2 (3) and C8—C11—O1—C12 = −78.33 (18)°. The phenyl ring (C14–C19) is inclined to the benzimidazole ring system [N1/N2/C1–C6/C13; r.m.s. deviation = 0.026 Å] by 73.42 (10)°. The methyl carboxyl­ate group (C9/O2/O3/C10) is planar to within 0.031 (2) Å and is inclined to the phenyl ring and the benzimidazole ring system by 33.78 (16) and 87.56 (14)°, respectively.


Crystal structures of methyl 3-phenyl-4,5-di-hydro-1H,3H-benzo[4,5]imidazo[2,1-c][1,4]oxazepine-4-carboxyl-ate and methyl 1-methyl-3-phenyl-4,5-di-hydro-1H,3H-benzo[4,5]imidazo[2,1-c][1,4]oxazepine-4-carboxyl-ate.

Govindaraj J, Raja R, Suresh M, Raghunathan R, SubbiahPandi A - Acta Crystallogr Sect E Struct Rep Online (2014)

The mol­ecular structure of compound (I), with atom labelling. Displacement ellipsoids are drawn at the 30% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257324&req=5

fig1: The mol­ecular structure of compound (I), with atom labelling. Displacement ellipsoids are drawn at the 30% probability level.
Mentions: The mol­ecular structure of compound (I) is illustrated in Fig. 1 ▶. The C1—N1—C13 bond angle is 105.2 (2)°. The seven-membered oxazepine ring (O1/N2/C7/C8/C11–C13) has a twist-chair conformation, as can be evidenced by the torsion angles C12—C13—N2—C7 = −3.2 (3) and C8—C11—O1—C12 = −78.33 (18)°. The phenyl ring (C14–C19) is inclined to the benzimidazole ring system [N1/N2/C1–C6/C13; r.m.s. deviation = 0.026 Å] by 73.42 (10)°. The methyl carboxyl­ate group (C9/O2/O3/C10) is planar to within 0.031 (2) Å and is inclined to the phenyl ring and the benzimidazole ring system by 33.78 (16) and 87.56 (14)°, respectively.

Bottom Line: The phenyl ring makes a dihedral angle of 73.42 (10)° with the benzimidazole ring system mean plane (r.m.s. deviation = 0.015 Å) in (I) and 83.07 (7)° in (II) (r.m.s. deviation = 0.026 Å).The methyl carboxyl-ate groups are planar to within 0.031 (2) in (I) and 0.003 (2) Å in (II).They are inclined to the phenyl and benzimidazole ring system by 33.78 (16) and 87.56 (14)°, respectively, in (I) and by 53.04 (12) and 60.22 (11)°, respectively, in (II).

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics, Pachaiyappa's College for Men, Kanchipuram 631 501, India.

ABSTRACT
The title compounds, C19H18N2O3, (I), and C20H20N2O3, (II), differ only by a methyl substituent on the seven-membered oxazepine ring in (II). In both compounds, these rings have a twist-chair conformation. The phenyl ring makes a dihedral angle of 73.42 (10)° with the benzimidazole ring system mean plane (r.m.s. deviation = 0.015 Å) in (I) and 83.07 (7)° in (II) (r.m.s. deviation = 0.026 Å). The methyl carboxyl-ate groups are planar to within 0.031 (2) in (I) and 0.003 (2) Å in (II). They are inclined to the phenyl and benzimidazole ring system by 33.78 (16) and 87.56 (14)°, respectively, in (I) and by 53.04 (12) and 60.22 (11)°, respectively, in (II). In the crystal of (I), mol-ecules stack in a herringbone fashion and are linked by C-H⋯O hydrogen bonds, forming chains along [100]. In the crystal of (II), there are no significant inter-molecular inter-actions present.

No MeSH data available.