Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(1,3-Benzoxazol-2-yl)guanidinium chloride.

ABSTRACT: The non-H atoms of the cation of the title salt, C(8)H(9)N(4)O(+)·Cl(-), are approximately co-planar (r.m.s. deviation = 0.024?Å) with one amino group forming an intra-molecular hydrogen bond to the tertiary N atom of the benzoxazole fused-ring system. The cations and anions are linked by cyclic R(2) (1)(6) N-H?Cl hydrogen-bonding associations, generating linear chains running along the a-axis direction.

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC3247517 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(1,3-Benzoxazol-2-yl)guanidinium chloride.

Mohamed Shaaban K SK Horton Peter N PN El-Remaily Mahmoud A A MA Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20111029 Pt 11

The non-H atoms of the cation of the title salt, C(8)H(9)N(4)O(+)·Cl(-), are approximately co-planar (r.m.s. deviation = 0.024 Å) with one amino group forming an intra-molecular hydrogen bond to the tertiary N atom of the benzoxazole fused-ring system. The cations and anions are linked by cyclic R(2) (1)(6) N-H⋯Cl hydrogen-bonding associations, generating linear chains running along the a-axis direction. ...[more]

PMID: 22220135

Similar Datasets

2-(1,3-Benzothia-zol-2-yl)guanidinium chloride.

Project description:The non-H atoms of the cation of the title salt, C(8)H(9)N(4)S(+)·Cl(-), are approximately co-planar (r.m.s. deviation = 0.037?Å), with one amino group forming an intra-molecular hydrogen bond to the tertiary N atom of the benzothia-zole fused-ring system. The cations and anions are linked by cyclic R(2) (1)(6) N-H?Cl hydrogen-bonding associations, generating helical chains running along the b-axis direction.

| S-EPMC3247516 | biostudies-other

1,1,2,2-Tetra-kis(1,3-benzoxazol-2-yl)ethene.

Project description:The title compound, C(30)H(16)N(4)O(4), reveals [Formula: see text] crystallographic and mol-ecular symmetry and accordingly the asymmetric unit comprises one half-mol-ecule. The dihedral angle between the planes of the two geminal benzoxazole rings is 74.39?(5)°. The packing features weak C-H?N and ?-? inter-actions [centroid-centroid distance = 3.652?(1)?Å].

| S-EPMC3213467 | biostudies-literature

2-Methyl-1,3-benzoxazol-4-yl diphenyl-phosphinate.

Project description:The title compound, C(20)H(16)NO(3)P, was synthesized by the addition of diphenyl-phosphine chloride to a tetra-hydro-furan solution of Et(3)N and 2-methyl-1,3-benzoxazol-4-ol at 233?K. In the mol-ecule, the almost planar (r.m.s. deviation = 0.010?Å) benzoxazole moiety is attached to the slightly distorted tetra-hedral P atom [C-P-C-C torsion angle = 132.20?(18)°]. The crystal structure does not exhibit any significant inter-molecular inter-actions.

| S-EPMC3051727 | biostudies-literature

2-(1,3-Benzoxazol-2-yl)-1-phenyl-ethenyl benzoate.

Project description:In the title mol-ecule, C(22)H(15)NO(3), the configuration about the ethyl-enic double bond is Z configuration and it is approximately coplanar with the adjacent phenyl ring and benzoxazole ring system as indicated by the C(H)=C(O)-C(phen-yl)-C(phen-yl) and O(benzoxazole)-C-C(H)=C(O) torsion angles of 179.88?(15) and 5.7?(2)°, respectively. The dihedral angle between the essentially planar (r.m.s. deviation = 0.080?Å) 2-(1,3-benzoxazol-2-yl)-1-phenyl-ethenyl group and the benzoate phenyl ring is 61.51?(6)°. A short intra-molecular O?O non-bonded inter-action of 2.651?(2)?Å is present.

| S-EPMC3201545 | biostudies-literature

2-(1,3-Benzoxazol-2-ylsulfan-yl)-1-phenyl-ethanone.

Project description:In the title compound, C(15)H(11)NO(2)S, a new thio-benzoxazole derivative, the dihedral angle between the benzoxazole ring and the phenyl ring is 9.91 (9)°. An inter-esting feature of the crystal structure is the short C⋯S [3.4858 (17) Å] contact, which is shorter than the sum of the van der Waals radii of these atoms. In the crystal structure, mol-ecules are linked together by zigzag inter-molecular C-H⋯N inter-actions into a column along the a axis. The crystal structure is further stabilized by inter-molecular π-π inter-actions [centroid-centroid = 3.8048 (10) Å].

| S-EPMC2970099 | biostudies-literature

5-tert-Butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-thien-yl]-1,3-benzoxazole.

Project description:The title compound, C(26)H(26)N(2)O(2)S, was prepared by the reaction of thio-phene-2,5-dicarboxylic acid and 2-amino-4-tert-butyl-phenol. One of the tert-butyl groups is disordered over two conformations, with occupancies of 0.539 (1) and 0.461 (2). The two 1,3-benzoxazole rings are almost planar, with dihedral angles of 0.83 (18) and 1.64 (17)° between the five- and six-membered rings. The thio-phene ring makes dihedral angles of 21.54 (19) and 4.49 (18)° with the planes of the five-membered oxazole rings. The crystal packing is controlled by π-π stacking inter-actions involving the thio-phene and benzene rings, with a centroid-centroid distance of 3.748 (2) Å.

| S-EPMC2959973 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfan-yl]-N-(2-meth-oxy-phen-yl)acetamide.

Project description:In the title compound, C16H14N2O3S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004?Å) and makes a dihedral angle of 66.16?(17)° with the benzene ring of the meth-oxy-phenyl group. Two intra-molecular N-H?O and N-H?N hydrogen bonds occur, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C-H?O hydrogen bonds link the mol-ecules into inversion dimers with R 2 2(14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C-H?? and ?-?-stacking inter-actions [centroid-to-centroid distances = 3.631?(2) and 3.631?(2)?Å], forming a three-dimensional network. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from H?H (39.3%), C?H/H?C (18.0%), O?H/H?O (15.6) and S?H/H?S (10.2%) inter-actions.

| S-EPMC6775743 | biostudies-literature

1,3-Bis(4-methoxy-phen-yl)imidazolidium chloride monohydrate.

Project description:The asymmetric unit of the title compound, C(17)H(17)N(2)O(2) (+)·Cl(-)·H(2)O, contains one-half of the cation, one-half of a water mol-ecule and a chloride anion. The complete cation is generated by crystallographic two-fold symmetry, with one C atom lying on the rotation axis. The O and Cl atoms have site symmetry 2. The imidazolidium ring is oriented at a dihedral angle of 4.15?(3)° with respect to the 4-methoxy-phenyl ring and an intramolecular C-H?O interaction occurs. In the crystal structure, inter-molecular O-H?Cl and C-H?Cl hydrogen bonds link the mol-ecules. There is a ?-? contact between the imidazolidium and 4-methoxy-phenyl rings [centroid-to-centroid distance = 3.625(3?Å]. There is also a C-H?? contact between the methyl group and the 4-methoxy-phenyl ring.

| S-EPMC2959710 | biostudies-literature

3-Benzyl-6-(2-chloro-benzo-yl)-1,3-benzoxazol-2(3H)-one.

Project description:In the title compound, C(21)H(14)ClNO(3), the benzoxazolone ring system is planar (r.m.s. deviation = 0.022?Å) and forms dihedral angles of 75.38?(10) and 65.92?(13)° with the mean planes of the chloro-benzoyl (r.m.s. deviation = 0.045?Å, excluding O atom) and benzyl (r.m.s. deviation = 0.023?Å) groups. The observed structure is stabilized by weak C-H?O hydrogen bonds and weak inter-molecular C-H?? inter-actions.

| S-EPMC3011399 | biostudies-other

3-Anilinomethyl-5-chloro-1,3--benzoxazol-2(3H)-one.

Project description:In the title compound, C(14)H(11)ClN(2)O(2), the 2,3-dihydro-1,3-benzoxazole ring system is essentially planar [maximum deviation = 0.009?(2)?Å] and makes a dihedral angle of 79.15?(7)° with the phenyl ring. Inter-molecular N-H?O and weak C-H?Cl hydrogen bonds occur in the crystal structure.

| S-EPMC3344645 | 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