Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of methyl N-ferro-cenyl-carbamate.

ABSTRACT: The asymmetric unit of the title compound, [Fe(C5H5)(C7H8NO2)], contains two independent mol-ecules consisting of a ferrocenyl moiety and a nitro-gen-bound methyl carbamate. These units are almost perpendicular to each other, making dihedral angles of 87.74?(9) and 87.32?(8)°. In each independent mol-ecule, the cyclo-penta-dienyl rings deviate slightly from an eclipsed conformation and lie virtually parallel [dihedral angles = 1.42?(15) and 0.49?(13)°]. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into chains along the a-axis direction.

SUBMITTER: Rodriguez AJ

PROVIDER: S-EPMC4384608 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of methyl N-ferro-cenyl-carbamate.

Rodríguez Alan J AJ Quirke J Martin E JM Diouf Aida O AO

Acta crystallographica. Section E, Crystallographic communications 20150117 Pt 2

The asymmetric unit of the title compound, [Fe(C5H5)(C7H8NO2)], contains two independent mol-ecules consisting of a ferrocenyl moiety and a nitro-gen-bound methyl carbamate. These units are almost perpendicular to each other, making dihedral angles of 87.74 (9) and 87.32 (8)°. In each independent mol-ecule, the cyclo-penta-dienyl rings deviate slightly from an eclipsed conformation and lie virtually parallel [dihedral angles = 1.42 (15) and 0.49 (13)°]. In the crystal, mol-ecules are linked by N ...[more]

PMID: 25878840

Similar Datasets

Crystal structure of S-(4-methyl-benz-yl) piperidine-dithio-carbamate.

Project description:The title compound, C14H19NS2, crystallizes in the thione form with the presence of a C=S bond. The piperidine ring adopts a chair conformation. The dihedral angle between the essentially planar di-thio-carbamate and p-tolyl fragments is 74.46 (10)°.

| S-EPMC4555435 | biostudies-literature

Crystal structure of phenyl N-(3,5-di-methyl-phenyl)carbamate.

Project description:The asymmetric unit of the title compound, C15H15NO2, contains two independent mol-ecules (A and B). The di-methyl-phenyl ring, the phenyl ring and the central carbamate N-C(=O)-O group are not coplanar. In mol-ecule A, the di-methyl-phenyl and phenyl rings are inclined to the carbamate group mean plane by 27.71?(13) and 71.70?(4)°, respectively, and to one another by 84.53?(13)°. The corresponding dihedral angles in mol-ecule B are 34.33?(11), 66.32?(13) and 85.48?(12)°, respectively. In the crystal, the A and B mol-ecules are arranged alternately linked through N-H?O(carbon-yl) hydrogen bonds, forming -A-B-A-B- chains, which extend along [100]. Within the chains and linking neighbouring chains there are C-H?? inter-actions present, forming columns along the a-axis direction. The columns are linked by offset ?-? stacking inter-actions, forming a three-dimensional network [shortest centroid-centroid distance = 3.606?(1)?Å].

| S-EPMC5458307 | biostudies-other

Crystal structure of 4-(2,2-di-methyl-propanamido)-pyridin-3-yl N,N-diiso-propyl-dithio-carbamate.

Project description:In the title compound, C17H27N3OS2, the amide group is approximately coplanar with the pyridine ring [dihedral angle = 1.6?(1)°], whereas the di-thio-carbamate group is nearly perpendicular to the pyridine ring [dihedral angle = 76.7?(1)°]. In the crystal, pairs of weak C-H?O hydrogen bonds link the mol-ecules into inversion dimers.

| S-EPMC4186077 | biostudies-literature

Crystal structure of phenyl N-(4-nitro-phen-yl)carbamate.

Project description:The asymmetric unit of the title compound, C13H10N2O4, contains two independent mol-ecules (A and B). The dihedral angle between the aromatic rings is 48.18 (14)° in mol-ecule A and 45.81 (14)° in mol-ecule B. The mean plane of the carbamate N-C(=O)-O group is twisted slightly from the attached benzene and phenyl rings, making respective dihedral angles of 12.97 (13) and 60.93 (14)° in A, and 23.11 (14) and 59.10 (14)° in B. In the crystal, A and B mol-ecules are arranged alternately through N-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming chains along the a axis. The chains are further linked by C-H⋯O hydrogen bonds into a double-chain structure.

| S-EPMC4719927 | biostudies-literature

Crystal structure of 2-oxo-2-phenyl-ethyl diiso-propyl-carbamate.

Project description:In the mol-ecular structure of the title compound, C15H21NO3, the urethane function and the benzoyl group are almost perpendicular to each other [dihedral angle 88.97 (5)°]. In the crystal structure, infinite supra-molecular layers in the bc plane are formed by weak C-H⋯O hydrogen bonds.

| S-EPMC8340964 | biostudies-literature

Crystal structure of O-ethyl N-(eth-oxy-carbon-yl)thio-carbamate.

Project description:The title compound, C6H11NO3S, provides entries to novel carbamoyl disulfanes and related compounds of inter-est to our laboratory. The atoms of the central O(C=S)N(C=O)O fragment have an r.m.s. deviation of 0.1077?Å from the respective least-squares plane. While several conformational orientations are conceivable, the crystal structure shows only the one in which the carbonyl and the thio-carbonyl moieties are anti to each other across the central conjugated C-N-C moiety. Pairs of 2.54?Å N-H?S=C hydrogen bonds between adjacent mol-ecules form centrosymmetric dimers in the crystal.

| S-EPMC4647380 | biostudies-literature

Crystal structure of 2-oxo-1,2-di-phenyl-ethyl diiso-propyl-carbamate.

Project description:The title compound, C21H25NO3, crystallized as a racemic twin in the Sohnke space group P21. In the mol-ecular structure of the title compound, both enanti-omers show a highly similar conformation with the urethane function and the benzoyl group showing an almost perpendicular arrangement [the dihedral angle is 72.46 (8)° in the S-enanti-omer and 76.21 (8)° in the R-enanti-omer]. In the crystal structure, mol-ecules of both enanti-omers show infinite helical arrangements parallel to the b axis formed by weak C-H⋯O hydrogen bonds between the phenyl ring of the benzoyl group and the carbamate carbonyl group. In case of the R-enanti-omer, this helix is additionally stabilized by a bifurcated hydrogen bond between the carbonyl function of the benzoyl group towards both phenyl groups of the mol-ecule.

| S-EPMC8587984 | biostudies-literature

Isopropyl N-[1'-(methoxy-carbon-yl)ferro-cen-yl]carbamate-ethyl N-[1'-(methoxy-carbon-yl)ferrocen-yl]carbamate (0.6/0.4).

Project description:Herein we report the crystal structure and synthesis of two cocrystallized complexes, [Fe(C(7)H(7)O(2))(C(9)H(12)NO(2))](0.6)[Fe(C(7)H(7)O(2))(C(8)H(10)NO(2))](0.4). The molecules crystallize as layers in the bc plane with van der Waals interactions allowing the alkyl chains to interact and the ferrocene units to form a herringbone pattern up the c axis. Every second layer is linked via N-H?O hydrogen bonding.The two complexes were modelled as disordered in a ratio of 0.60:0.40.

| S-EPMC2968887 | biostudies-other

Methyl N-hy-droxy-N-(2-methyl-phen-yl)carbamate.

Project description:There are three independent mol-ecules in the asymmetric unit of the title compound, C(9)H(11)NO(3), which are connected by O-H?O hydrogen bonds, forming an R(3) (3)(15) ring. The dihedral angles between the planes of the benzene and amide groups are 75.16?(3), 71.47?(3) and 70.56?(3)°. The hy-droxy O atom lies 0.912?(3), 1.172?(2) and 1.339?(2)?Å from the mean plane of the corresponding benzene ring in the three mol-ecules.

| S-EPMC3569764 | biostudies-literature

2-(1-Methyl-ethoxy)-5-nitro-phenyl N-methyl-carbamate.

Project description:In the title compound, C(11)H(14)N(2)O(5), the nitro group is approximately coplanar with the benzene ring, making a dihedral angle of 4.26 (17)°. The dihedral angle between the methyl-carbamate group and the benzene ring is 72.47 (6)°. There is a strong inter-molecular N-H⋯O hydrogen bond between the N and O atoms from adjacent methyl-carbamate groups, forming a one-dimensional network along the a axis.

| S-EPMC2967962 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data