Browse
Submit Data
Databases
API
Help

Dataset Information

37 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Fluoro-benzyl-idene)propane-dinitrile: monoclinic polymorph.

ABSTRACT: The title compound, C10H5FN2, is a monoclinic (P21/c) polymorph of the previously reported triclinic (P-1) form [Anti-pin et al. (2003 ?). J. Mol. Struct. 650, 1-20]. The 13 non-H atoms in the title polymorph are almost coplanar (r.m.s. deviation = 0.020?Å); a small twist between the fluoro-benzene and dinitrile groups [C-C-C-C torsion angle = 175.49?(16)°] is evident in the triclinic polymorph. In the crystal, C-H?N inter-actions lead to supra-molecular layers parallel to (-101); these are connected by C-F?? inter-actions.

SUBMITTER: El-Agrody AM

PROVIDER: S-EPMC3629574 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(4-Fluoro-benzyl-idene)propane-dinitrile: monoclinic polymorph.

El-Agrody Ahmed M AM Al-Omar Mohamed A MA Amr Abd El-Galil E Ael-G Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20130309 Pt 4

The title compound, C10H5FN2, is a monoclinic (P21/c) polymorph of the previously reported triclinic (P-1) form [Anti-pin et al. (2003 ▶). J. Mol. Struct. 650, 1-20]. The 13 non-H atoms in the title polymorph are almost coplanar (r.m.s. deviation = 0.020 Å); a small twist between the fluoro-benzene and dinitrile groups [C-C-C-C torsion angle = 175.49 (16)°] is evident in the triclinic polymorph. In the crystal, C-H⋯N inter-actions lead to supra-molecular layers parallel to (-101); these are conn ...[more]

PMID: 23634061

Similar Datasets

2-[(Dimethyl-amino)-methyl-idene]propane-dinitrile.

Project description:In the title moleclue, C6H7N3, the mean plane of the dimethyl-amino group [maximum deviation = 0.006?(2)?Å] forms a dihedral angle of 7.95?(18)° with the mean plane of the propane-dinitrile fragment [maximum deviation = 0.008?(2)?Å]. In the crystal, weak C-H?N hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC3588480 | biostudies-literature

(E,E)-2-[3,4-Bis(4-methyl-benzyl-idene)-5-oxotetra-hydro-furan-2-yl-idene]propane-dinitrile.

Project description:In the title mol-ecule, C(23)H(16)N(2)O(2), the two exocyclic C=C bonds bearing the tolyl groups have an E configuration and the beznene rings are oriented at 22.1 (1) and 24.8 (1)° with respect to the mean plane of the atoms of the furan ring.

| S-EPMC2968988 | biostudies-literature

A monoclinic polymorph of (1E,5E)-1,5-bis-(2-hy-droxy-benzyl-idene)thio-carbono-hydrazide.

Project description:The title compound, C(15)H(14)N(4)O(2)S, is a derivative of thio-ureadihydrazide. In contrast to the previously reported polymorph (ortho-rhom-bic, space group Pbca, Z = 8), the current study revealed monoclinic symmetry (space group P2(1)/n, Z = 4). The mol-ecule shows non-crystallographic C(2) as well as approximate C(s) symmetry. Intra-molecular bifurcated O-H?(N,S) hydrogen bonds, are present. In the crystal, inter-molecular N-H?S hydrogen bonds and C-H?? contacts connect the mol-ecules into undulating chains along the b axis. The shortest centroid-centroid distance between two aromatic systems is 4.5285?(12)?Å.

| S-EPMC3213636 | biostudies-literature

2-Benzyl-isoindoline-1,3-dione: a monoclinic polymorph.

Project description:In the molecule of the title compound, C(15)H(11)NO(2), the dihedral angle between the ring systems is 81.3?(2)°. In the crystal structure, mol-ecules are held together via C-H?O inter-actions.

| S-EPMC2915367 | biostudies-literature

A second monoclinic polymorph of 2-[2-(4-meth-oxy-phen-yl)hydrazinyl-idene]-1,3-diphenyl-propane-1,3-dione.

Project description:The title compound, C(22)H(18)N(2)O(3) is the second monoclinic polymorph (P2(1)/c) of the compound, the first being reported in space group P2(1) [Bertolasi et al. (1993 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 2223-2228]. In the mol-ecular structure of the title compound, the inter-planar angle between the benzoyl units is 80.04 (5)°, while the corresponding angles between the phenyl-hydrazinyl-idene and benzoyl groups are 36.11 (5) and 55.77 (2)°. A strong resonance-assisted intra-molecular N-H⋯O hydrogen bond is found. In the crystal, the entire supra-molecular structure is constructed by weak inter-molecular C-H⋯O inter-actions and an inter-ring π-π inter-action [centroid-centroid distance = 3.6088 (8) Å].

| S-EPMC3151915 | biostudies-literature

2-[(1-Methyl-1H-pyrrol-2-yl)methyl-idene]propane-dinitrile.

Project description:In the title compound, C(9)H(7)N(3), the N-bound methyl group and vinyl H atom are syn. The 12 non-H atoms comprising the mol-ecule are essentially coplanar (r.m.s. deviation = 0.071?Å). Supra-molecular tapes feature in the crystal packing, orientated perpendicular to [10-1], and are formed by C-H?N inter-actions involving each cyano N atom. The tapes are connected into layers via ?-? inter-actions occurring between translationally related pyrrole rings [ring centroid-centroid distance = 3.8754?(10)?Å]; the layers stack along the b axis.

| S-EPMC3344110 | biostudies-literature

2-(1,2,3,4-Tetra-hydro-9H-carbazol-1-yl-idene)propane-dinitrile.

Project description:In the title compound, C(15)H(11)N(3), the cyclo-hexene ring adopts a sofa conformation. An intra-molecular N-H?N hydrogen bond generates an S(7) ring motif. In the crystal, mol-ecules are linked by inter-molecular N-H?N, C-H?N and C-H?? inter-actions into a three-dimensional network.

| S-EPMC3009027 | biostudies-literature

4-[(2-Hy-droxy-benzyl-idene)amino]-N-(5-methyl-isoxazol-3-yl)benzene-sulfonamide: a monoclinic polymorph.

Project description:The title compound, C(17)H(15)N(3)O(4)S, is a monoclinic polymorph with space group P2(1)/c of the previously reported triclinic form in P [Subashini et al. (2009 ?). J. Chem. Crystallogr.39, 112-116]. In both polymorphs, intra-molecular O-H?N hydrogen bonds and dimer formation via a pair of inter-molecular N-H?N hydrogen bonds with an R(2) (2)(8) motif are observed. The two polymorphs differ in the next level of supra-molecular organization involving C-H?O hydrogen bonds with varied packing and different conformations.

| S-EPMC2983326 | biostudies-literature

Crystal structure of (E)-2-(4-chloro-benzyl-idene)-3,4-di-hydro-naphthalen-1(2H)-one: a second monoclinic polymorph.

Project description:The title compound, C17H13ClO, is the second monoclinic polymorph to crystallize in the space group P21/c. The first polymorph crystallized with two independent mol-ecules in the asymmetric unit [Bolognesi et al. (1975 ▸). Acta Cryst. A31, S119; Z' = 2; no atomic coordinates available], whereas the title compound has Z' = 1. In the title polymorph, the dihedral angle between the plane of the benzene ring of the tetra-lone moiety and that of the 4-chloro-benzyl ring is 52.21 (11)°. The cyclo-hex-2-en-1-one ring of the tetra-lone moiety has a screw-boat conformation. In the crystal, mol-ecules are liked by pairs of C-H⋯π inter-actions forming inversion dimers. There are no other significant inter-molecular inter-actions present.

| S-EPMC4647395 | biostudies-literature

2-(6-Chloro-2,3,4,9-tetra-hydro-1H-carbazol-1-yl-idene)propane-dinitrile.

Project description:The mol-ecular conformation of the title compound, C(15)H(10)ClN(3), is stabilized by an intra-molecular N-H⋯N hydrogen bond with an S(7) ring motif. The crystal packing is controlled by N-H⋯N and C-H⋯N inter-molecular inter-actions. One of the methyl-ene groups of the cyclo-hexene ring is disordered over two positions with refined occupancies of 0.457 (12) and 0.543 (12).

| S-EPMC3238926 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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