Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

A second monoclinic polymorph of 1-benzyl-N-methyl-1H-pyrrole-2-carboxamide.

ABSTRACT: In the title compound, C(13)H(14)N(2)O, the N(pyrrole)-C(H(2))-C-C torsion angle is -7.7?(3)° and the dihedral angle between the pyrrole and benzene rings is 83.6?(2)°. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains extending along the c axis. We have previously reported another polymorphic form of this title compound, which has the same space group with different cell parameters: a = 9.8285?(18)?Å, b = 23.588?(4)?Å, c = 9.9230?(17)?Å, ? = 90.107?(3)°, Z = 8 and V = 2300.5?(7)?Å(3) [Zeng et al. (2010 ?). Acta Cryst. E66, o2051].

SUBMITTER: Wang CJ

PROVIDER: S-EPMC3200776 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

A second monoclinic polymorph of 1-benzyl-N-methyl-1H-pyrrole-2-carboxamide.

Wang Chang Jun CJ Zeng Xiang Chao XC Xu Shi Hai SH

Acta crystallographica. Section E, Structure reports online 20110802 Pt 9

In the title compound, C(13)H(14)N(2)O, the N(pyrrole)-C(H(2))-C-C torsion angle is -7.7 (3)° and the dihedral angle between the pyrrole and benzene rings is 83.6 (2)°. In the crystal, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into chains extending along the c axis. We have previously reported another polymorphic form of this title compound, which has the same space group with different cell parameters: a = 9.8285 (18) Å, b = 23.588 (4) Å, c = 9.9230 (17) Å, β = 90.107 (3)°, Z = 8 ...[more]

PMID: 22058905

Similar Datasets

1-Benzyl-N-methyl-1H-pyrrole-2-carboxamide.

Project description:The asymmetric unit of the title compound, C(13)H(14)N(2)O, contains two independent mol-ecules, which differ in the twist of the phenyl ring: the N(pyrrole)-C(H(2))-C-C torsion angles are -73.0?(3) and 17.1?(3)°. In the crystal structure, mol-ecules are linked through N-H?O hydrogen bonds into chains extending along the a axis.

| S-EPMC3007309 | biostudies-literature

A second monoclinic polymorph of 2-(diformyl-methyl-idene)-3,3-dimethyl-2,3-dihydro-1H-indole.

Project description:The crystal structure of the title compound, C(13)H(13)NO(2), is a polymorph of the structure first reported by Helliwell et al. [Acta Cryst. (2006), E62, o737-o738]. It is also monoclinic (space group P2(1)/c), but with completely different cell constants. The mol-ecular conformations of these polymorphs differ by a 180° rotation of one formyl group. The present mol-ecule is planar [maximum deviation 0.089?(2)?Å] with the exception of the two methyl groups which lie on either side of the plane. There are strong intra- and inter-molecular N-H?O hydrogen bonds. The latter link pairs of mol-ecules across crystallographic centers of symmetry. Two aldehyde O atoms are brought close together [2.896?(4)?Å in this arrangement but are not hydrogen bonded. In the earlier polymorph, one formyl group is rotated by 180° to yield inter-molecular hydrogen bonding and an infinite polymeric chain. The other formyl group is involved in the same intra-molecular hydrogen bonding as has been found here.

| S-EPMC2970324 | biostudies-literature

A second monoclinic polymorph of 6-amino-1,3-dimethyl-5-[(E)-2-(methyl-sulfan-yl)benzyl-idene-amino]-pyrimidine-2,4(1H,3H)-dione.

Project description:A new monoclinic form of the title compound, C(14)H(16)N(4)O(2)S, has been identified unexpectedly during an attempt to synthesize a coordination compound. The heterocyclic ring is essentially planar (r.m.s. deviation = 0.005?Å) and makes a dihedral angle of 8.77?(5)° with the benzene ring. This is in contrast to 12.24?(7)° reported for the first monoclinic polymorph [Booysen et al. (2011 ?). Acta Cryst. E67, o1592]. An intra-molecular N-H?S hydrogen bond is observed. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into zigzag chains along the b axis. The closest distance between the centroids of symmetry-related heterocyclic rings is 3.5161?(6)?Å.

| S-EPMC3213476 | biostudies-literature

A second monoclinic polymorph of methyl 4-hydroxy-benzoate.

Project description:A second monoclinic polymorph of methyl 4-hydroxy-benzoate, C(8)H(8)O(3), is reported. The unit-cell dimensions are different from those of the previously reported monoclinic form [Vujovic & Nassimbeni (2006 ?). Cryst. Growth Des.6, 1595-1597]. The asymmetric unit contains three crystallographically independent mol-ecules, as observed in the previous form. The crystal structure is stabilized by inter-molecular O-H?O and C-H?O hydrogen bonds and C-H?? inter-actions, which link the mol-ecules into a three-dimensional network.

| S-EPMC2961691 | biostudies-literature

2-Methyl-N-p-tolyl-benzamide: a second monoclinic polymorph.

Project description:The title compound, C(15)H(15)NO, (I), is a polymorph of the structure (II) reported by Gowda et al. [Acta Cryst. (2008), E64, o1494]. Compound (II) crystalllizes in the space group C2/c (Z = 8), whereas the title compound occurs in space group P2(1)/c (Z = 4). The two mol-ecular structures differ slightly in the relative orientations of their central amide group with respect to the benzoyl ring [dihedral angles of 55.99?(7) for (I) and 59.96?(11)° for (II)] and in the inclination of the benzoyl and aniline rings [88.67?(8) for (I) and 81.44?(5)° for (II)]. In the crystal structure of (I), mol-ecules are linked by N-H?O hydrogen bonds, forming C(4) chains, which are augmented by weak C-H?O inter-actions. The structure is further stabilized by C-H?? contacts involving both of the aromatic rings.

| S-EPMC2983768 | biostudies-literature

Bis(1,3-dimethyl-1H-imidazolium) hexa-fluoro-silicate: the second monoclinic polymorph.

Project description:The title compound, 2C5H9N2 (+)·SiF6 (2-), (I), crystallized as a new polymorph, different from the previously reported one (Ia) [Light et al. (2007 ?) private communication (refcode: NIQFAV). CCDC, Cambridge, England]. The symmetry [space groups P21/n for (I) and C2/c for(Ia)] and crystal packing patterns are markedly different for this pair of polymorphs. In (I), all imidazolium cations in the lattice are nearly parallel to each other, whereas a herringbone arrangement can be found in (Ia). In (I), each SiF6 (2-) dianion forms four short C-H?F contacts with adjacent C5H9N2 (+) cations, resulting in the formation of layers parallel to the ac plane. In (Ia), the C-H?F contacts are generally longer and result in the formation of layers along the bc plane.

| S-EPMC3793725 | biostudies-literature

Second monoclinic polymorph of 4-[(1H-benzimidazol-1-yl)meth-yl]benzoic acid.

Project description:Recently, we reported the first monoclinic [Kuai & Cheng (2011). Acta Cryst., E67, o2787] and the ortho-rhom-bic polymorph [Kuai & Cheng (2011). Acta Cryst., E67, o3014] of the title compound, C(15)H(12)N(2)O(2). Another monoclinic polymorph was obtained accidentally by the hydro-thermal reaction of the title compound with manganese chloride in the presence of potassium hydroxide at 413 K. The asymmetric unit consists of four independent mol-ecules. In the crystal, O-H⋯N hydrogen bonds link the independent mol-ecules into four separate chains parallel to the b axis.

| S-EPMC3238873 | biostudies-literature

Methyl 1-benzyl-5-methyl-2,4-diphenyl-1H-pyrrole-3-carboxyl-ate.

Project description:In the title compound, C26H23NO2, the dihedral angles between the pyrrole ring and the two phenyl rings are 58.1 (6) and 71.5 (5)°. The mean planes of the 5-methyl-benzene ring and the carboxyl group are twisted by 89.5 (3) and 22.1 (9)°, respectively, from the pyrrole ring. In the crystal, weak C-H⋯O inter-actions lead to supra-molecular layers in the ab plane.

| S-EPMC3998498 | biostudies-literature

A second monoclinic polymorph of 4,4'-[butane-1,4-diylbis(nitrilo-methyl-idyne)]dibenzonitrile.

Project description:The asymmetric unit of the title Schiff base compound, C(20)H(18)N(4), contains one half-mol-ecule, lying across a crystallographic inversion centre and adopting an E configuration with respect to the C=N bonds. The imino group is coplanar with the benzene ring with a maximun deviation of 0.096 (1) Å for the N atom. Within the molecule, the planar units are parallel but extend in opposite directions from the methylene bridge. In the crystal structure, neighbouring mol-ecules are linked together by weak inter-molecular C-H⋯N hydrogen bonds involving the cyano N atoms, forming R(2) (2)(10) ring motifs.

| S-EPMC2960069 | biostudies-literature

2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole propan-2-ol monosolvate: a second monoclinic polymorph.

Project description:In the crystal structure of the title compound, C??H??F?N?OS·C?H?O, the mol-ecules are linked into chains along [010] via N-H?O and O-H?N hydrogen bonds. The triclinic form was reported by Ren et al. [(2011). Acta Cryst. E67, o270] and the first monoclinic form by Chen et al. [(2012). Acta Cryst. E68, o2015-o2016]. The fused five-and six-membered rings make a dihedral angle of 1.22?(2)°, while the benzene and pyridine rings make a dihedral angle of 10.15?(2)°.

| S-EPMC3393286 | 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