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N-(2-Formyl-phen-yl)-4-toluene-sulfonamide: a second monoclinic polymorph.

ABSTRACT: The title compound, C(14)H(13)NO(3)S, (I), is a second monoclinic polymorph. The original polymorph, (II), was reported by Mahía et al. [Acta Cryst. (1999), C55, 2158-2160]. Polymorph (II) crystalllized in the space group P2(1)/c (Z = 4), whereas the title polymorph (I) occurs in the space group P2(1)/n (Z = 4). The dihedral angle between the two aromatic rings is 75.9 (1)° in (I) compared to 81.9 (1)° for (II). In both polymorphs, two S(6) rings are generated by intra-molecular N-H⋯O and C-H⋯O hydrogen bonds, resulting in similar mol-ecular geometries. However, the two polymorphs differ concerning their crystal packing. In (I), mol-ecules are linked into C(8) zigzag chains along the b axis by C-H⋯O hydrogen bonds, whereas in (II) mol-ecules are linked by C-H⋯O hydrogen bonds, forming C(7) chains along the b axis. The title polymorph is further stabilized by inter-molecular C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.814 (1) Å]. These inter-actions are not evident in polymorph (II).

SUBMITTER: Murugavel S

PROVIDER: S-EPMC3343975 | biostudies-literature |

REPOSITORIES: biostudies-literature

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A second monoclinic polymorph of (E)-phen-yl(pyridin-2-yl)methanone oxime.

Project description:The title compound, C(12)H(10)N(2)O, a second monoclinic poly-morph of (E)-phen-yl(pyridin-2-yl)methanone oxime crystallizes in the space group P2(1)/n (Z = 4). The previously reported polymorph [Taga et al. (1990 ▶). Acta Cryst. C46, 2241-2243] occurs in the space group C2/c (Z = 8). In the crystal, pairs of bifurcated O-H⋯(N,O) hydrogen bonds link the mol-ecules into inversion dimers. The dimers are linked by C-H⋯π inter-actions, forming a linear arrangement. The dihedral angle between the pyridine and phenyl rings is 67.70 (8)°.

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A second monoclinic polymorph of N-(2,4-dinitro-phen-yl)-2,4-dinitro-aniline.

Project description:The title compound, C(12)H(7)N(5)O(8), was previously described in space group P2(1)/n with Z = 4 [Wu et al. (2007 ?). Acta Cryst. E63, o4194]. The current monoclinic P2(1)/c polymorph was obtained from a mixed solution of dichloro-methane and hexane. The dihedral angle between the benzene rings is 44.16?(5)°, smaller than in the previously reported polymorph [56.3?(2)°]. As a result of the steric hinderance of the nitro groups, hydrogen bonding is limited intramolecularly. The dihedral angles between the phenyl rings and their attached nitro groups are 18.97?(6) and 17.71?(5)° at the 2-position, and 18.52?(6) and 32.41?(6)° at the 4-position.

| S-EPMC3569221 | biostudies-literature

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Project description:The title compound, C13H13NO2, was previously described in space group P21/c by He et al. [Acta Cryst. (1993), C49, 2000-2002]. The ethyl group is disordered over two sets of sites in a 0.615?(10):0.385?(10) ratio. The C-O-C-C torsion angles containing the ethyl group are -111.6?(10) and 177.9?(7)°, while in the previously reported polymorph, the torsion angle is -167.3?(2)°. The molecules pack to form a three-dimensional structure in the ABAB style along the c-axis direction in the title compound, but parallel to the a-axis direction in the reported polymorph.

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Project description:In the title compound, C(13)H(11)NO(3)S, the two aromatic rings are oriented at an angle of 88.18 (8)°. Intra-molecular N-H⋯O and C-H⋯O hydrogen bonds are observed, each of which generates an S(6) ring motif. In the crystal, mol-ecules are linked into C(7) chains along [010] by inter-molecular C-H⋯O hydrogen bonds. The structure is further stabilized by inter-molecular C-H⋯π inter-actions involving the sulfonyl-bound phenyl ring.

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| S-EPMC2972150 | biostudies-literature

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Project description:The two aromatic rings in the title compound, C(10)H(9)N(3), are aligned at 23.4 (1)° and the bridging C-N-C angle is 128.9 (1)°. In the crystal structure, intermolecular N-H⋯N hydrogen bonds result in a chain motif, the repeat distance of which is half the b axial length of 8.8851 (3) Å.

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Project description:The title compound, C(13)H(10)ClNO, (I), is a polymorph of the structure, (II), first reported by Gowda et al. [Acta Cryst. (2008), E64, o462]. In the original report, the compound crystallized in the ortho-rhom-bic space group Pbca (Z = 8), whereas the structure reported here is monoclinic P21/c (Z = 4). The principal difference between the two forms lies in the relative orientations of the phenyl and benzene rings [dihedral angle = 8.90 (13)° for (I) and 61.0 (1)° for (II)]. The inclination of the amide -CONH- units to the benzoyl ring is more similar [15.8 (7)° for (I) and 18.2 (2)° for (II)]. In both forms, the N-H bonds are anti to the 3-chloro substituents of the aniline rings. In the crystal, inter-molecular N-H⋯O hydrogen bonds form C(4) chains along c. These chains are bolstered by weak C-H⋯O inter-actions that generate R(2) (1)(6) and R(2) (1)(7) ring motifs.

| S-EPMC3008970 | 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.

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1-Nitro-4-(4-nitro-phen-oxy)benzene: a second monoclinic polymorph.

Project description:In the title compound, C12H8N2O5, the aromatic rings are inclined to one another by 56.14?(7)°. The nitro groups are inclined by to the benzene rings to which they are attached by 3.86?(17) and 9.65?(15)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming a three-dimensional structure. The title compound is a new monoclinic polymorph, crystallizing in space group P21/c. The first polymorph crystallized in space group C2/c and the mol-ecule possesses twofold rotation symmetry. Two low-temperature structures of this polymorph (150?K and 100?K, respectively) have been reported [Meciarova et al. (2004). Private Communication (refcode IXOGAD). CCDC, Cambridge, England, and Dey & Desiraju (2005). Chem. Commun. pp. 2486-2488].

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A second monoclinic polymorph for 3-amino-1-(4-meth-oxy-phen-yl)-9,10-dihydro-phenanthrene-2,4-dicarbonitrile.

Project description:The title compound, C(23)H(17)N(3)O, has been previously described in a monoclinic P2(1)/c polymorph with Z = 4 [Asiri, Al-Youbi, Faidallah, Ng & Tiekink (2011). Acta Cryst. E67, o2449]. In the new monoclinic P2(1)/n form, with Z = 8, there are two independent mol-ecules, A and B, in the asymmetric unit. In both mol-ecules, the cyclo-hexa-1,3-diene ring has a screw-boat conformation, whereas it is a distorted half-chair in the original polymorph. There is a fold in each mol-ecule, as indicated by the dihedral angle between the benzene rings of the 1,2-dihydro-naphthalene and aniline residues of 33.19?(10)° (mol-ecule A) and 30.6?(10)° (mol-ecule B). The meth-oxy-benzene ring is twisted out of the plane of the aniline residue to which it is connected [dihedral angles = 49.22?(10) and 73.27?(10)°, in A and B respectively]. In the crystal, the two independent mol-ecules self-associate via N-H?N hydrogen bonds, generating a 12-membered {?HNC(3)N}(2) synthon. These are connected into a supra-molecular tape in the (-101) plane by N-H?O(meth-oxy) inter-actions. In the P2(1)/c polymorph, supra-molecular layers are formed by N-H?N and N-H?O inter-actions.

| S-EPMC3344100 | biostudies-literature

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