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8-Meth-oxy-3-methyl-3,4-di-hydro-2H-1,3-benzoxazine.

ABSTRACT: The title compound, C10H13NO2, crystallizes with two crystallographically independent mol-ecules of similar geometry in the asymmetric unit; the six-membered oxazine rings adopts a half-chair conformation. Neither hydrogen bonds nor ?-? inter-actions are observed in the crystal structure.

SUBMITTER: Zhu J

PROVIDER: S-EPMC3884293 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature

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8-Meth-oxy-3-methyl-3,4-di-hydro-2H-1,3-benzoxazine.

Zhu Jing J Yang Xiang-Xiang XX Xu Long-Yu LY Ren Zhi-Dong ZD Qu Ling-Bo LB

Acta crystallographica. Section E, Structure reports online 20131005 Pt 11

The title compound, C10H13NO2, crystallizes with two crystallographically independent mol-ecules of similar geometry in the asymmetric unit; the six-membered oxazine rings adopts a half-chair conformation. Neither hydrogen bonds nor π-π inter-actions are observed in the crystal structure. ...[more]

PMID: 24454069

Similar Datasets

3,3'-(Ethane-1,2-di-yl)bis-(6-methyl-3,4-dihydro-2H-1,3-benzoxazine).

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3,3'-(Ethane-1,2-diyl)bis(6-meth-oxy-3,4-dihydro-2H-1,3-benzoxazine) mono-hydrate.

Project description:The asymmetric unit of the title compound, C(20)H(24)N(2)O(4)·H(2)O, contains one half-organic mol-ecule (an inversion centre generates the other half of the mol-ecule) and a half-mol-ecule of water (the O atom has site symmetry 2). The near planarity of the fused-benzene ring is illustrated by the very small deviations of all the atoms from the plane [largest deviation = 0.0092?(11)?Å. The six-membered N,O-containing ring adopts a half-chair conformation. The observed N-CH(2) and CH(2)-O bond lengths can be correlated to the manifestation of an anomeric effect in the N-CH(2)-O unit. In the crystal, the mol-ecules are connected into zigzag chains parallel to [001] through O-H?N hydrogen bonds formed between the oxazinic N atom and the solvent water mol-ecule. The chains are consolidated by C-H?O inter-actions.

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3,3'-(Ethane-1,2-di-yl)bis-(3,4-dihydro-2H-1,3-benzoxazine).

Project description:The title compound, C(18)H(20)N(2)O(2), was prepared by Mannich-type reaction of phenol, ethane-1,2-diamine and formaldehyde. The heterocyclic rings adopt half-chair conformations. The acyclic methyl-ene groups attached to the N atoms are in an axial position. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into dimers. These dimers are further connected via C-H?? contacts.

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Crystal structure of 10-benzyl-9-(3,4-di-meth-oxy-phen-yl)-3,3,6,6-tetra-methyl-3,4,6,7,9,10-hexa-hydro-acridine-1,8(2H,5H)-dione.

Project description:In the acridinedione moiety of the title compound, C32H37NO4, the central di-hydro-pyridine ring adopts a flattened-boat conformation, with the N atom and the methine C atom displaced from the mean plane of the other four atoms by 0.0513 (14) and 0.1828 (18) Å, respectively. The two cyclo-hexenone rings adopt envelope conformations, with the tetra-subsituted C atoms as the flap atoms. The 3,4-di-meth-oxy--benzene and benzyl rings are almost normal to the di-hydro-pyridine mean plane, with dihedral angles of 89.47 (9) and 82.90 (11)°, respectively. In the crystal, mol-ecules are linked via a pair of C-H⋯O hydrogen bonds, forming inversion dimers, which are, in turn, linked by C-H⋯O hydrogen bonds, forming slabs lying parallel to (001).

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Bis(4-meth-oxy-3,4-di-hydro-quinazolin-1-ium) chloranilate.

Project description:IN THE TITLE COMPOUND [SYSTEMATIC NAME: bis-(4-meth-oxy-3,4-di-hydro-quinazolin-1-ium) 2,5-di-chloro-3,6-dioxo-cyclo-hexa-1,4-diene-1,4-diolate], 2C9H11N2O(+)·C6Cl2O4 (2-), the chloranil-ate anion lies about an inversion center. The 4-meth-oxy-3,4-di-hydro-quinazolin-1-ium cations are linked on both sides of the anion via bifurcated N-H?(O,O) and weak C-H?O hydrogen bonds, giving a centrosymmetric 2:1 aggregate. The 2:1 aggregates are linked by another N-H?O hydrogen bond into a tape running along [1-10]. The tapes are further linked by a C-H?O hydrogen bond into a layer parallel to the ab plane.

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Crystal structure of (E)-4-ethyl-2-(4-meth-oxy-benzyl-idene)-3,4-di-hydro-naphthalen-1(2H)-one.

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Crystal structure of 13-(2-meth-oxy-phenyl)-3,4-di-hydro-2H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione.

Project description:In the title compound, C22H18N2O4, the three fused rings of the pyrazolo-phthalazine moiety are coplanar (r.m.s. deviation = 0.027?Å). The cyclo-hexene ring fused to the pyrazolidine ring, so forming the indazolophthalazine unit, has a half-chair conformation. The benzene ring is almost normal to the mean plane of the pyrazolo-phthalazine moiety, with a dihedral angle of 87.21?(6)° between their planes. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds forming inversion dimers. The dimers are linked via C-H?? inter-actions, forming slabs parallel to (100). Between the slabs there are weak ?-? inter-actions [shortest inter-centroid distance = 3.6664?(9)?Å], leading to the formation of a three-dimensional structure.

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3,3'-Ethyl-enebis(3,4-dihydro-6-chloro-2H-1,3-benzoxazine).

Project description:The asymmetric unit of the title compound, C(18)H(18)Cl(2)N(2)O(2), contains one half of an independent mol-ecule, the other half being generated via a centre of inversion at the mol-ecular centroid. In the crystal structure, mol-ecular chains are formed through non-classical C-H? O hydrogen bonds between an axial H atom of the oxazine ring and the O atom of a neighbouring mol-ecule.

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Crystal structure of 4,5,6,7,8,8-hexa-chloro-2-(3,4-di-meth-oxy-pheneth-yl)-3a,4,7,7a-tetra-hydro-1H-4,7-methano-iso-indole-1,3(2H)-dione [+solvent].

Project description:In the title compound, C19H15Cl6NO4 [+solvent], the six-membered ring of the norbornene moiety adopts a boat conformation and the two five-membered rings have envelope conformations. The pyrrolidine ring makes a dihedral angle of 14.83?(12)° with the 3,4-di-meth-oxy-phenyl ring, which are attached to each other by an extended N-CH2-CH2-Car bridge. In the crystal, the structure features C-H?O inter-molecular hydrogen bonds, an offset ?-? inter-action [inter-centroid distance = 3.564?(1)?Å] and a C-Cl?? inter-action. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015 ?). Acta Cryst. C71, 9-18] of PLATON. The solvent contribution was not included in the reported mol-ecular weight and density.

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Crystal structure of (E)-2-[(2-bromopyridin-3-yl)methyl-idene]-6-meth-oxy-3,4-di-hydro-naphthalen-1(2H)-one and 3-[(E)-(6-meth-oxy-1-oxo-1,2,3,4-tetra-hydro-naphthalen-2-ylidene)meth-yl]pyridin-2(1H)-one.

Project description:The title compounds C17H14BrNO2, (I), and C17H15NO3, (II), were obtained from the reaction of 6-meth-oxy-3,4-di-hydro-2H-naphthalen-1-one and 2-bromo-nicotinaldehyde in ethanol. Compound (I) was the expected product and compound (II) was the oxidation product from air exposure. In the crystal structure of compound (I), there are no short contacts or hydrogen bonds. The structure does display π-π inter-actions between adjacent benzene rings and adjacent pyridyl rings. Compound (II) contains two independent mol-ecules, A and B, in the asymmetric unit; both are non-planar, the dihedral angles between the meth-oxy-benzene and 1H-pyridin-2-one mean planes being 35.07 (9)° in A and 35.28 (9)°in B. In each mol-ecule, the 1H-pyridin-2-one unit participates in inter-molecular N-H⋯O hydrogen bonding to another mol-ecule of the same type (A to A or B to B). The structure also displays π-π inter-actions between the pyridyl and the benzene rings of non-equivalent mol-ecules (viz., A to B and B to A).

| S-EPMC4992914 | biostudies-literature

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