Browse
Submit Data
Databases
API
Help

Dataset Information

54 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4,4'-Dimethoxy-benzophenone: a triclinic polymorph.

ABSTRACT: The title compound, C(15)H(14)O(3), has been found to crystallize as a new triclinic polymorph. The asymmetric unit of the present structure, as in the previously reported monoclinic structure [Norment & Karle (1962 ?). Acta Cryst. 15, 873-878], contains two independent mol-ecules, which differ slightly in the orientations of the two benzene rings. The crystal packing of the triclinic polymorph is stabilized by inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2961821 | biostudies-other | 2008

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4,4'-Dimethoxy-benzophenone: a triclinic polymorph.

Fun Hoong-Kun HK Franklin S S Jebas Samuel Robinson SR Balasubramanian T T

Acta crystallographica. Section E, Structure reports online 20080613 Pt 7

The title compound, C(15)H(14)O(3), has been found to crystallize as a new triclinic polymorph. The asymmetric unit of the present structure, as in the previously reported monoclinic structure [Norment & Karle (1962 ▶). Acta Cryst. 15, 873-878], contains two independent mol-ecules, which differ slightly in the orientations of the two benzene rings. The crystal packing of the triclinic polymorph is stabilized by inter-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions. ...[more]

PMID: 21202890

Similar Datasets

Benzyl 2-(4-bromo-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbodithio-ate: first triclinic polymorph.

Project description:The six-membered cyclo-hexene ring in the title compound, C(22)H(22)BrNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.686?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.025?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

| S-EPMC2968658 | biostudies-literature

Calcium acamprosate: a triclinic polymorph.

Project description:The title compound, poly[bis-(?(3)-4-acetamido-propane-sulfon-ato)-calcium], [Ca(C(5)H(10)NO(4)S)(2)](n), is a triclinic polymorph of the previously reported monoclinic structure [Toffoli et al. (1988 ?). Acta Cryst. C44, 1493-1494]. The triclinic modification was found to have an all-trans configuration of the acetamido-propane chain, in contrast with the monoclinic polymorph which shows an angle of 74.66?(8)° between the S-C-C-C chain plane and that of the amide group. The Ca(2+) cation is situated on an inversion centre and is hexa-coordinated by six O atoms belonging to different anions in a distorted octa-hedral geometry. This arrangement leads to a layered structure parallel to (011). The layers are held together by N-H?O hydrogen bonds and by short C-H?O inter-actions, both involving the sulfonate O atoms not coordinated to the Ca(2+) cations. The structure was determined from a crystal twinned by non-merohedry [twin law ([Formula: see text]00, 0[Formula: see text]0, -0.335 -0.85 1), with a fractional contribution of the minor twin domain of 46.7?(1)%].

| S-EPMC3238647 | biostudies-literature

Benzyl 2-(4-bromo-anilino)-4,4-dimethyl-6-oxo-cyclo-hex-1-enecarbodithio-ate: second triclinic polymorph.

Project description:The title structure, C(22)H(22)BrNOS(2), is a triclinic modification. Whereas the other reported modification crystallizes with just one mol-ecule in the asymmetric unit, the present modification has Z' = 2. The six-membered cyclo-hexene ring adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.674?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.027?Å). For the second independent mol-ecule, the deviation is 0.669?(3)?Å and the r.m.s. deviation is 0.010?Å. The mol-ecular conformation of both mol-ecules is stabilized by intra-molecular N-H?S hydrogen bonds.

| S-EPMC2968632 | biostudies-literature

Triclinic polymorph of dibenzotetra-thia-fulvalene.

Project description:Crystals of the title compound (DBTTF), C(14)H(8)S(4), feature a triclinic polymorph different from two known monoclinic polymorphs. In this form, there are two independent centrosymmetric half-mol-ecules in the asymmetric unit. Although the mol-ecular orientations are relatively similar to one of monoclinic polymorphs, the packing motif is different.

| S-EPMC2970161 | biostudies-literature

A second triclinic polymorph of azimsulfuron.

Project description:The title compound, C13H16N10O5S (systematic name: 1-(4,6-di-meth-oxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-tetra-zol-5-yl)pyrazol-5-yl]sulfonyl}urea), is a second triclinic polymorph of this crystal [for the other, see: Jeon et al., (2015 ▸). Acta Cryst. E71, o470-o471]. There are two mol-ecules, A and B, in the asymmetric unit; the dihedral angles between the pyrazole ring and the tetra-zole and di-meth-oxy-pyrimidine ring planes are 72.84 (10) and 37.24 (14)°, respectively (mol-ecule A) and 84.38 (9) and 26.09 (15)°, respectively (mol-ecule B). Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond. In the crystal, aromatic π-π stacking inter-actions [centroid-centroid separations = 3.9871 (16), 3.4487 (14) and 3.5455 (16) Å] link the mol-ecules into [001] chains. In addition, N-H⋯N, N-H⋯O, C-H⋯O and C-H⋯N hydrogen bonds occur, forming a three-dimensional architecture. We propose that the dimorphism results from differences in conformations and packing owing to different inter-molecular inter-actions, especially aromatic π-π stacking.

| S-EPMC5050778 | biostudies-literature

A triclinic polymorph of dicadmium divanadate(V).

Project description:The title compound, Cd2V2O7, was obtained under hydro-thermal conditions. Different from the known monoclinic form, the new polymorph of Cd2V2O7 has triclinic symmetry and is isotypic with Ca2V2O7. The building units of the crystal structure are two Cd(2+) cations, with coordination numbers of six and seven, and two V atoms with a tetra-hedral and a significantly distorted trigonal-pyramidal coordination environment, respectively. Two VO5 pyramids share an edge and each pyramid is connected to one VO4 tetra-hedron via a corner atom, forming an isolated V4O14 (8-) anion. These anions are arranged in sheets parallel to (-211) and are linked through the Cd(2+) cations into a three-dimensional framework structure.

| S-EPMC3884238 | biostudies-literature

A triclinic polymorph of hexa-nedioic acid.

Project description:Hexane-dioic acid (or adipic acid), C(6)H(10)O(4), crystallizes with two crystallographically independent half-mol-ecules in the asymmetric unit of the triclinic unit cell, space group P, as each mol-ecule lies across a crystallographic inversion centre. A monoclinic polymorph has been reported previously, most recently by Ranganathan, Kulkarni & Rao [J. Phys. Chem. A, (2003), 107, 6073-6081]. The mol-ecules adopt the expected zigzag structure and are linked via centrosymmetric pairs of O-H?O hydrogen bonds, forming infinite one-dimensional chains along [011]. These chains are stacked along the a axis. The crystal is further stabilized by weak C-H?O inter-actions.

| S-EPMC2968612 | biostudies-literature

Trithia-cyanuric acid: a second triclinic polymorph.

Project description:The title compound, C(3)H(3)N(3)S(3), is a triclinic modification. The other reported modification crystallizes with just one mol-ecule in the asymmetric unit, [Guo et al. (2006 ▶). Cryst. Growth Des.6, 846-848] and was solved by power X-ray diffraction data. The present modification has Z' = 2. In the crystal, mol-ecules are linked by strong intra-molecular N-H⋯S hydrogen bonds with set graph-motif R(2) (2)(8). In both mol-ecules, all of the N atoms and two of the S atoms are involved in hydrogen bonding, with an average H⋯S distance of 2.58 Å and N-H⋯S angles in the range 163-167°. π-π stacking inter-actions are not observed. In the solid state, the mol-ecules exist in the thione form. The mol-ecular and supra-molecular properties are similar in both polymorphs.

| S-EPMC3007918 | biostudies-literature

A triclinic polymorph of 3-nitro-anilinium chloride.

Project description:The asymmetric unit of the title compound, C(6)H(7)N(2)O(2) (+)·Cl(-), contains two independent ion pairs. A monoclinic form of the title compound with only one ion pair in the asymmetric unit has been reported previously [Ploug-Sørensen & Andersen (1986). Acta Cryst. C42, 1813-1815]. In the crystal of the title compound, the components are linked into layers parallel to (001) by inter-molecular N-H?Cl hydrogen bonds, with alternating hydro-philic and hydro-phobic regions.

| S-EPMC3213565 | biostudies-literature

A triclinic polymorph of 4-cyano-pyridinium hydrogen chloranilate.

Project description:THE ASYMMETRIC UNIT OF THE TRICLINIC POLYMORPH OF THE TITLE COMPOUND (SYSTEMATIC NAME: 4-cyano-pyridinium 2,5-dichloro-4-hy-droxy-3,6-dioxocyclo-hexa-1,4-dien-1-olate), C(6)H(5)N(2) (+)·C(6)HCl(2)O(4) (-), consists of two crystallographically independent cation-anion units, in each of which the cation and the anion are linked by an N-H?O hydrogen bond. In the units, the dihedral angles between the cation and anion rings are 78.43?(11) and 80.71?(11)°. In the crystal, each unit independently forms a chain through N-H?O and O-H?N hydrogen bonds; one chain runs along the c axis while the other runs along [011]. Weak C-H?O, C-H?N and C-H?Cl inter-actions are observed between the chains.

| S-EPMC3470192 | 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