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3-[(E)-3,7-Dimethyl-octa-2,6-dien-yl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

ABSTRACT: The title compound, C(14)H(24)N(4)O(3), was synthesized by the reaction of geranyl and 3-methyl-4-nitro-imino-1,3,5-oxadiazinane. In the crystal structure, mol-ecules are assembled by weak inter-molecular C-H?O hydrogen bonds. The nitryl and the long carbon chain are located on the same side of the C=N bond due to the two weak intra-molecular C-H?N hydrogen bonds; the configuration of the oxadiazinane is Z.

SUBMITTER: Kang TN

PROVIDER: S-EPMC2961447 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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3-[(E)-3,7-Dimethyl-octa-2,6-dien-yl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

Kang Tie-Niu TN Zhang Li L Ling Yun Y Yang Xin-Ling XL

Acta crystallographica. Section E, Structure reports online 20080524 Pt 6

The title compound, C(14)H(24)N(4)O(3), was synthesized by the reaction of geranyl and 3-methyl-4-nitro-imino-1,3,5-oxadiazinane. In the crystal structure, mol-ecules are assembled by weak inter-molecular C-H⋯O hydrogen bonds. The nitryl and the long carbon chain are located on the same side of the C=N bond due to the two weak intra-molecular C-H⋯N hydrogen bonds; the configuration of the oxadiazinane is Z. ...[more]

PMID: 21202662

Similar Datasets

6-[(2E)-3,7-Dimethyl-octa-2,6-dien-1-yl]-5,7-dihy-droxy-8-(2-methyl-butano-yl)-4-phenyl-2H-chromen-2-one-6-[(2E)-3,7-dimethyl-octa-2,6-dien-1-yl]-5,7-dihy-droxy-8-(3-methyl-butano-yl)-4-phenyl-2H-chromen-2-one (1/1) from Mesua elegans.

Project description:The title co-crystal, C(30)H(34)O(5)·C(30)H(34)O(5), comprises a 1:1 mixture of two mostly superimposed mol-ecules with the same chemical formula that differ in the nature of the substituent (2-methyl-butanoyl or 3-methyl-butano-yl) bound at the exocyclic ketone. The lactone ring is close to planar (r.m.s. deviation = 0.058 Å) and the phenyl ring is twisted out of this plane [dihedral angle = 60.08 (9)°]. The geranyl substituent is almost normal to benzene ring to which it is connected [C-C-C(ar)-C(ar) (ar = aromatic) torsion angle = -87.8 (2)°]. Intra-molecular O-H⋯O and O-H⋯π inter-actions are formed. In the crystal, supra-molecular chains are formed along the a axis owing to C-H⋯O contacts, with the lactone carbonyl atom accepting two such bonds.

| S-EPMC3343921 | biostudies-literature

N'-[(1E,2E)-3,7-Dimethyl-octa-2,6-dien-1-yl-idene]pyridine-4-carbohydrazide.

Project description:In the title compound, C(16)H(21)N(3)O, the mol-ecule adopts an E conformation about the central C=N double bond. The 2-methyl-pent-2-ene group is disordered over two sets of sites, with a refined occupancy ratio of 0.785?(8):0.215?(8). The dihedral angle between the essentially planar [the r.m.s. value for the major component is 0.021?(7) and its maximum deviation is 0.025?(4)?Å; the r.m.s. value for the minor component is 0.03?(4) and its maximum deviation is 0.05?(3)?Å] major and minor components of the 2-methyl-but-2-ene group is 35.9?(13)°. In the crystal, C-H?O and N-H?O hydrogen bonds link the molecules, with the same O atom acting as the acceptor. This results in C(1) (1)(4) and C(1) (1)(5) [001] chains.

| S-EPMC3344089 | biostudies-other

(E)-1-[1-(4-Chloro-phen-yl)eth-yl]-3,5-dimethyl-N-nitro-1,3,5-triazinan-2-imine.

Project description:In the title compound, C(13)H(18)ClN(5)O(2), the 1,3,5-triazinane ring exhibits an envelope conformation with an E form. The chloro-phenyl ring and the nitro group are each twisted with respect to the mean plane of the triazinane ring, making dihedral angles of 67.30?(9) and 83.54?(8)°, respectively. In the crystal, weak inter-molecular C-H?O hydrogen bonds build up a corrugated layer parallel to the (101) plane.

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(E)-3-[1-(2,4-Difluoro-phen-yl)eth-yl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

Project description:The 1,3,5-oxadiazinane ring in the title compound, C(12)H(14)F(2)N(4)O(3), has a conformation inter-mediate between half-chair and screw-boat. The crystal structure is stabilized by weak inter-molecular C-H?O hydrogen bonds. Weak ?-? inter-actions are indicated by the relatively long centroid-centroid distance of 3.9199?(12)?Å and inter-planar distance of 3.803?Å between symmetry-related benzene rings from neighbouring mol-ecules.

| S-EPMC3007461 | biostudies-literature

6-[(E)-3,7-Dimethyl-octa-2,6-dien-yl]-5,7-dihydr-oxy-8-(2-methyl-butano-yl)-4-phenyl-2H-chromen-2-one from Mesua kunstleri King (Kosterm).

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| S-EPMC2961863 | biostudies-other

rac-(E)-3-[1-(2-Chloro-phen-yl)eth-yl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

Project description:In the title compound, C(12)H(15)ClN(4)O(3), which has potential insecticidal activity, the oxadiazine ring and the benzene ring make a dihedral angle of 84.63?(2)° to one another. The crystal packing involves weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3008131 | biostudies-literature

(E)-5-Benzyl-1-methyl-N-nitro-1,3,5-triazinan-2-imine.

Project description:In the title compound, C(11)H(15)N(5)O(2), the 1,3,5-triazine ring exhibits a half-chair conformation. An intra-molecular N-H⋯O inter-action occurs. In the crystal structure, mol-ecules are connected by inter-molecular C-H⋯O and N-H⋯N hydrogen bonds, forming a zigzag chain along the b axis.

| S-EPMC2983939 | biostudies-literature

Monoclinic polymorph of 3,7-dimethyl-1-(5-oxohex-yl)-3,7-dihydro-1H-purine-2,6-dione.

Project description:The structure of the title compound, pentoxifylline, C(13)H(18)N(4)O(3), has been previously characterized as a triclinic polymorph [Pavel?ík et al. (1989 ?). Acta Cryst. C45, 836-837]. We have discovered the monoclinic form. There are no strong hydrogen bonds in the crystal structure, rather, moderate C-H?O hydrogen bonds are present, which serve to stabilize the three-dimensional architecture.

| S-EPMC3247589 | biostudies-literature

3-Isobutyl 5-methyl 2,6-dimethyl-4-(2-nitro-phen-yl)pyridine-3,5-dicarboxyl-ate.

Project description:The title nitro-phenyl pyridine compound, C(20)H(22)N(2)O(6) was synthesized as a degradation product of the hypertension medication nisoldipine. The dihedral angle between the nitro-substituted phenyl ring and the pyridine ring is 75.5?(4)°. There are a number of C-H?O inter-actions between symmetry-related mol-ecules>.

| S-EPMC2980128 | biostudies-literature

Dimethyl 2,6-dimethyl-4-(2-nitro-phen-yl)pyridine-3,5-dicarboxyl-ate.

Project description:The title compound, C(17)H(16)N(2)O(6), is a decomposition product of the hypertension drug nifedipine [systematic name: dimethyl 2,6-dimethyl-4-(2-nitro-phen-yl)-1,4-dihydro-pyridine-3,5-dicarboxyl-ate]. The dihedral angle between the nitro-sophenyl ring and the pyridine ring is 67.1?(5)°.

| S-EPMC3247561 | biostudies-literature

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