Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-tert-But-oxy-carbonyl-?-(2-fluoro-benzyl)-l-proline.

ABSTRACT: In the title compound, C17H22FNO4, the pyrrolidine ring adopts an envelope conformation with the disordered com-ponents of the methylene C atom, with site occupancies of 0.896?(7) and 0.104?(7), being the flap on either side of the mean plane involving the other atoms of the ring. The carb-oxy-lic acid group forms dihedral angles of 72.06?(11) and 45.44?(5)° with the N-tert-but-oxy-carbonyl group and the 2-fluoro-benzyl group, respectively. In the crystal, two-dimensional layers of mol-ecules parallel to (001) are built through an R 4 (4)(23) motif generated via O-H?O, C-H?O and C-H?F inter-actions, and an R 2 (2)(11) motif generated by C-H?O and C-H?F inter-actions.

SUBMITTER: Rajalakshmi P

PROVIDER: S-EPMC3793788 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-[(tert-But-oxy-carbonyl-amino)-oxy]acetic acid.

Project description:The title compound, C(7)H(13)NO(5), was prepared by the condensation of O-(carb-oxy-meth-yl)hydroxyl-amine and (Boc)(2)O (Boc = but-oxy-carbon-yl).In the crystal, mol-ecules are linked by weak inter-molecular N-H⋯O hydrogen bonds.

| S-EPMC3200616 | biostudies-literature

tert-Butyl N-[(11-exo-benzyl-oxy-carbonyl-8-oxopenta-cyclo-[5.4.0.0.0.0]undecane-11-endo-yloxy)carbon-yl-methyl]carbamate.

Project description:The structure of the title compound, C(26)H(29)NO(7), at 173 K has an inter-molecular N-H⋯O hydrogen bond. This is one of the few examples where a mono-ketone penta-cyclo-undecane (PCU) mol-ecule exibits hydrogen bonding in the solid state. The dihedral angles of the amide and ester groups are normal and unaffected by the cage structure. A longer than normal C-C bond [1.571 (4) Å] was found within the cage structure.

| S-EPMC2983419 | biostudies-literature

N-But-oxy-carbonyl-5-oxo-l-proline ethyl ester.

Project description:The mol-ecular structure of the title compound, C12H19NO5, may be visualized as made up of two nearly perpendicular planes [dihedral angle = 87.39?(12)°] and its crystal structure is a good example of C-H?O inter-actions assuming significance in optimizing supra-molecular aggregation in crystals in a mol-ecule which is severely imbalanced in terms of donors to acceptor atoms. The pyrrolidine ring adopts a ((3) T 2) twist conformation with puckering parameters Q = 0.2630?(4)?Å and ? = 59?(9)°. The crystal structure features R 2 (4)(10) and R 3 (4)(26) ring motifs formed by four weak C-H?O inter-actions, leading to supra-molecular sheets lying parallel to the bc plane.

| S-EPMC3629616 | biostudies-literature

2-(tert-Butoxy-carbonyl-amino)-2-(2-fluoro-phen-yl)acetic acid.

Project description:The title compound, C(13)H(16)FNO(4), consists of conventional, centrosymmetric carboxyl-ate dimers. These dimers form infinite polymeric chains due to inter-molecular N-H?O hydrogen bonding. The 2-fluoro-phenyl unit is disordered over two sets of sites with an ocupancy ratio of 0.915?(3):0.085?(3).

| S-EPMC2971223 | biostudies-literature

2-Fluoro-N'-(2-meth-oxy-benzyl-idene)benzohydrazide.

Project description:The mol-ecule of the title compound, C(15)H(13)FN(2)O(2), exists in a trans configuration with respect to the methyl-idene unit. The two benzene rings form a dihedral angle of of 64.7?(2)°. In the crystal, mol-ecules are linked through N-H?O hydrogen bonds into chains propagating along the c axis.

| S-EPMC3050391 | biostudies-literature

4-Fluoro-N-[(E)-3,4,5-tri-meth-oxy-benzyl-idene]aniline.

Project description:The title compound, C16H16FNO3, exists in a trans configuration with respect to the C=N bond [1.258?(2)?Å]. The central meth-oxy O atom deviates from the plane of the attached benzene ring by 0.0911?(14)?Å. The dihedral angle between the aromatic rings is 47.58?(11)°. The crystal structure features C-H?N and C-H?O inter-actions.

| S-EPMC3793738 | biostudies-literature

5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexa-kis-(eth-oxy-carbonyl-meth-oxy)calix[6]arene acetonitrile disolvate.

Project description:In the title compound, C(90)H(120)O(18)·2CH(3)CN, the calix[6]arene has a 1,2,3-alternate conformation and possesses inversion symmetry. It crystallizes as an acetonitrile disolvate, with a half-mol-ecule of calix[6]arene and one mol-ecule of solvent in the asymmetric unit. In the crystal, the two solvent mol-ecules are enclosed in voids between the calix[6]arene mol-ecules. They form weak C-H?O hydrogen bonds involving an O atom of the lower rim substituent. The cavity of the calix[6]arene itself is enclosed by two opposite phenol rings, which are turned into the cavity due to the presence of a C-H?? inter-action. The calix[6]arene mol-ecule exhibits disorder of one substituent on its lower rim [occupancy ratio 0.897?(3):0.103?(3)].

| S-EPMC3344542 | biostudies-literature

Methyl 2-(tert-but-oxy-carbonyl-amino)-1,3-thia-zole-5-carboxyl-ate.

Project description:The title compound, C(10)H(14)N(2)O(4)S, was synthesized by the reaction of methyl 2-amino-thia-zole-5-carboxyl-ate and di-tert-butyl carbonate. In this structure, the thia-zole ring is planar (mean deviation = 0.0011 Å). Two weak intra-molecular C-H⋯O hydrogen bonds are formed between two of the methyl groups and one carbonyl O atom, resulting in the formation of two twisted six-membered rings. Inter-molecular N-H⋯N hydrogen bonds link the mol-ecules to form centrosymmetric dimeric units, and the hydrogen-bond scheme is completed by inter-molecular C-H⋯O contacts.

| S-EPMC3007983 | biostudies-literature

N,N-Bis[2-(ethoxy-carbonyl-meth-oxy)-benzyl-idene]pyridine-2,6-dicarbohydrazide.

Project description:In the title compound, C(29)H(29)N(5)O(8), the ester group is disordered over two sites with site-occupancy factors of 0.91/0.09. The crystal structure is stabilized by inter- and intra-molecular hydrogen-bond inter-actions.

| S-EPMC2915248 | biostudies-literature

(E,E)-N-(2,3,4,5,6-Penta-fluoro-benzyl-idene)-N-(3,4,5-trimeth-oxy-benzyl-idene)benzene-1,4-diamine.

Project description:The title compound, C(23)H(17)F(5)N(2)O(3), forms a layered centrosymmetric crystal structure in which C-H?F inter-actions are responsible for the formation of planar ribbons along [110], meth-oxy-meth-oxy (C-H?O) inter-actions for the formation of layers parallel to [[Formula: see text]13], and OCH(3)?? and C-F?? inter-actions for the stacking of these layers.

| S-EPMC3239037 | 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