Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-penta-propoxycalix[5]arene dichloro-methane hemisolvate.

ABSTRACT: The title compound, tert-butyl-propoxycalix[5]arene, C(70)H(100)O(5)·0.5CH(2)Cl(2), crystallizes as a solvate with two mol-ecules of calix[5]arene in 1,2-alternate conformations and one mol-ecule of dichloro-methane in the asymmetric unit. One tert-butyl group in one of the mol-ecules and two in the other are disordered over two positions with occupancy factors fixed at 0.5917:0.4083, 0.5901:0.4099 and 0.8535:0.1465, respectively, in the final refinement. The C atoms of a prop-oxy group in each of the mol-ecules are also disordered over two positions with occupancies of 0.7372:0.2628 and 0.5027:0.4973. The mol-ecules form intra-molecular hydrogen bonds between prop-oxy O atoms and an adjacent CH(2) group in a neighbouring prop-oxy chain. In the crystal, inter-molecular C-H?O and C-H?Cl inter-actions occur involving the dichloro-methane mol-ecule.

SUBMITTER: Pojarova M

PROVIDER: S-EPMC3051436 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-penta-propoxycalix[5]arene dichloro-methane hemisolvate.

Pojarová Michaela M Dušek Michal M Budka Jan J Císařová Ivana I Makrlík Emanuel E

Acta crystallographica. Section E, Structure reports online 20110108 Pt 2

The title compound, tert-butyl-propoxycalix[5]arene, C(70)H(100)O(5)·0.5CH(2)Cl(2), crystallizes as a solvate with two mol-ecules of calix[5]arene in 1,2-alternate conformations and one mol-ecule of dichloro-methane in the asymmetric unit. One tert-butyl group in one of the mol-ecules and two in the other are disordered over two positions with occupancy factors fixed at 0.5917:0.4083, 0.5901:0.4099 and 0.8535:0.1465, respectively, in the final refinement. The C atoms of a prop-oxy group in each ...[more]

PMID: 21522987

Similar Datasets

5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetra-methoxy-calix[4]arene dichloro-methane hemisolvate.

Project description:In the title compound, C(48)H(64)O(4)·0.5CH(2)Cl(2), both crystallographically independent calixarene mol-ecules display a partial cone conformation. Their crystal packing is stabilized by C-H?? contacts involving the meth-oxy groups. The solvent mol-ecule is located inter-stitially between two calixarene units with C-H?Cl contacts to meth-oxy and tert-butyl groups. One tert-butyl residue of each calixarene mol-ecule is disordered over two positions (occupancies 0.60/0.40 and 0.63/0.37), resulting in bond distances that deviate from ideal values. The tetra-mer calixarene mol-ecules present models with approximate non-crystallographic C(s) symmetry.

| S-EPMC2960888 | biostudies-other

(2,2'-Bipyridine-?N,N')[2-tert-butyl-anilinato(2-)]dichloridooxido-molybdenum(VI) dichloro-methane hemisolvate.

Project description:The Mo(VI) atom in the title structure, [Mo(C(10)H(13)N)Cl(2)O(C(10)H(8)N(2))]·0.5CH(2)Cl(2), has a distorted octa-hedral coord-ination sphere with cis-orientated oxide and imide ligands, trans-chloride ligands and the 2,2'-bipyridine (bipy) ligand N atoms lying trans to the oxide and imide ligands. An imide-ligand tert-butyl-methyl-group H atom makes a close approach with the oxide ligand (distance = 2.53?Å) and the imide-ligand N atom (distance = 2.41?Å). Another imide-ligand tert-butyl-methyl-group H atom makes a close approach to a chloride ligand (distance = 2.82?Å). One bipy-ligand ?-H atom makes a close approach to the oxide ligand (distance = 2.4?Å) and the other ?-H atom makes a close approach to the imide-ligand phenyl-ring ortho-H atom (distance = 2.52?Å). These close approaches suggest the presence of weak intra-molecular hydrogen bonds. The solvent molecule has been modelled under consideration of half-occupancy.

| S-EPMC3011586 | biostudies-literature

31-Benz-yloxy-5,11,17,23,29-penta-tert-butyl-calix[5]arene-32,33,34,35-tetra-ol.

Project description:The title compound, C62H76O5, known to be one of the most versatile synthetic precursors/inter-mediates of calix[5]arene derivatives, adopts an approximate Cs -symmetric cone-in conformation. The aryl-oxybenzyl ring is tilted in such a way that the p-tert-butyl group fills the macrocycle cavity, while the benzyl group moves away from the cavity axis. In the crystal, this conformational arrangement is secured by intra- and inter-molecular O-H?O hydrogen bonds forming inversion dimers. Four tert-butyl groups are disordered over two orientations, with occupancy ratios of 0.745?(6):0.255?(6), 0.837?(5):0.163?(5), 0.850?(5):0.150?(5) and 0.845?(8):0.155?(8).

| S-EPMC3589006 | biostudies-literature

Oxybis(dimesitylborane) dichloro-methane hemisolvate.

Project description:The title compound, C(36)H(44)B(2)O·0.5CH(2)Cl(2), contains an almost linear O-B-O linkage [177.23?(15)°] and approximately orthogonal [interplanar angles 89.49?(5) and 80.77?(4)°] trigonal planar B centers, consistent with the previously reported non-solvated structure [Cardinet al. (1983). J. Chem. Res. (S), p. 93]. Inter-molecular C-H?? inter-actions exist between mesityl groups, with a C-H?centroid separation of 3.6535?(18)?Å. The dichloromethane mol-ecules lie on twofold rotation axes.

| S-EPMC2968469 | biostudies-literature

(4-tert-Butyl-pyridine)-chlorido[hydro-tris-(3,5-dimethyl-pyrazol-1-yl)borato]nitro-sylmolybdenum(I) dichloro-methane monosolvate.

Project description:In the title compound, [Mo(C(15)H(22)BN(6))Cl(NO)(C(9)H(13)N)]·CH(2)Cl(2), the Mo(I) atom adopts a distorted MoClN(5) octa-hedral geometry with the hydro-tris-(3,5-dimethyl-pyrazol-yl)borate anion in an N,N',N''-tridentate tripodal (facial) coordination mode. A 4-tert-butyl-pyrine ligand, chloride anion and a nitrosyl cation complement the coodination of the Mo(I) atom and an intra-molecular C-H?Cl hydrogen bond helps to stabilize the configuration of the complex mol-ecule. The packing is stabilized by an inter-molecular C-H?Cl hydrogen bond involving the complex mol-ecule and the CH(2)Cl(2) solvent mol-ecule.

| S-EPMC3011577 | biostudies-literature

tert-Butyl 4-(3,4-dichloro-anilino)piperidine-1-carboxyl-ate.

Project description:In the title compound, C(16)H(22)Cl(2)N(2)O(2), the substituted piperidine ring adopts a chair conformation with both substituents in equatorial positions. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds connect mol-ecules into ribbons along the a-axis direction.

| S-EPMC3569265 | biostudies-literature

1-Benzoyl-3-(4-chloro-phen-yl)thio-urea dichloro-methane hemisolvate.

Project description:In the title hemisolvate, C14H11ClN2OS·0.5CH2Cl2, an anti disposition is found for the thione and ketone atoms, as well as the N-H H atoms; the dichloro-methane C atom lies on a twofold axis. The central chromophore (including the two adjacent ipso C atoms) is planar (r.m.s. deviation = 0.021 Å) owing to the presence of an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) loop. Significant twists are evident in the mol-ecule, the dihedral angles between the central moiety and the phenyl and benzene rings being 29.52 (7) and 40.02 (7)°, respectively. In the crystal, eight-membered {⋯HNC= S}2 synthons with twofold symmetry form via N-H⋯S hydrogen bonds. The dimers are connected into a supra-molecular chain along [111] by C-H⋯O inter-actions. The chains stack along the c axis, forming columns which define channels in which the occluded dichloro-methane mol-ecules reside.

| S-EPMC3588922 | biostudies-literature

Chlorido[2,3,5,6-tetra-kis-(tert-butyl-sulfanylmeth-yl)phenyl-?(3) S (2),C (1),S (6)]palladium(II) dichloro-methane monosolvate.

Project description:The title compound, [Pd(C26H45S4)Cl]·CH2Cl2, crystallizes with a disordered dichloro-methane solvent mol-ecule [occupancy ratio = 0.67?(4):0.33?(4)]. Two of the tert-butyl groups are also disordered [occupancy ratios = 0.70?(5):0.30?(5) and 0.63?(4):0.37?(4)]. Although the pincer ligand offers the possibility for coordination of two different metal atoms, the present structure shows only the coordination of a single Pd(II) atom in a typical S-C-S tridentate pincer manner. The Pd(II) atom is in a slightly distorted square-planar environment with the two tert-butyl-sulfanyl groups arranged in a trans con-formation and with a chloride ligand trans to the ?-bonded aromatic C atom. The structure exhibits a durene-like ligand frame, forming a dihedral angle of 13.6?(4)° with the metal coordination (Pd/S/S/Cl/C) environment. It is noteworthy that the tert-butyl groups are found in a syn arrangement, this being different to that found previously by Loeb, Shimizu & Wisner [(1998). Organometallics, 17, 2324-2327].

| S-EPMC3588519 | biostudies-literature

N-Benzoyl-N'-(1,10-phenanthrolin-5-yl)thio-urea dichloro-methane hemisolvate monohydrate.

Project description:The title compound, C(20)H(14)N(4)OS·0.5CH(2)Cl(2)·H(2)O, contains 1,10-phenanthroline and benzoyl fragments that adopt cisoid and transoid conformations respectively, with respect to the S atom. In the crystal, mol-ecules are linked by inter-molecular O-H?O, O-H?N, N-H?O and C-H?O hydrogen bonds, forming chains along [011]. Weak C-H?? and slipped ?-? stacking inter-actions [centroid-centroid distances = 3.715?(3), 3.684?(3) and 3.574?(2)?Å] are also observed. In addition to an ordered water mol-ecule of solvation, there is a disordered dichloro-methane solvent mol-ecule which was difficult to model correctly. The contributions to the electron density for this mol-ecule was removed using the SQUEEZE procedure in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155].

| S-EPMC3120558 | biostudies-literature

(E,E)-2,5-Bis(4-tert-butyl-benzyl-idene)-cyclo-penta-none.

Project description:The asymmetric unit of the title compound, C(27)H(32)O, contains two and a half mol-ecules. In the crystal structure, one of the mol-ecules lies on a crystallographic twofold rotation axis. The dihedral angles between the benzene rings are 12.17?(6), 16.29?(11) and 51.24?(8)° for the three molecules. The dihedral angles between the benzene rings of each molecule in the asymmetric unit are 12.17?(6) and 16.29?(11)°

| S-EPMC2960633 | 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