[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

J. Appl. Cryst.の発刊に際して

Yuming Yang,†,§ Qiang Zhao,‡,§ Wei Feng,† and Fuyou Li*,† †Department of Chemistry and State Key Laboratory of Molecular Engineering of Polymers and Institutes of Biomedical Sciences, Fudan University, Shanghai 200433, P. R. China ‡Key Laboratory for Organic Electronics and Information Displays (KLOEID) and Institute of Advanced Materials (IAM), Nanjing University of Posts and Telecommunications, Nanjing 210046, P. R. China.

Luminescent chemodosimeters for bioimaging.

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Recently, more than 1000 large intergenic noncoding RNAs (lincRNAs) have been reported. These RNAs are evolutionarily conserved in mammalian genomes and thus presumably function in diverse biological processes. Here, we report the identification of lincRNAs that are regulated by p53. One of these lincRNAs (lincRNA-p21) serves as a repressor in p53-dependent transcriptional responses. Inhibition of lincRNA-p21 affects the expression of hundreds of gene targets enriched for genes normally repressed by p53. The observed transcriptional repression by lincRNA-p21 is mediated through the physical association with hnRNP-K. This interaction is required for proper genomic localization of hnRNP-K at repressed genes and regulation of p53 mediates apoptosis. We propose a model whereby transcription factors activate lincRNAs that serve as key repressors by physically associating with repressive complexes and modulate their localization to sets of previously active genes.

A Large Intergenic Noncoding RNA Induced by p53 Mediates Global Gene Repression in the p53 Response

In the title structure, C23H25ClN2O2, there are weak intra­molecular C—H⋯N and C—H⋯O hydrogen bonds. There is a C=O⋯Cg inter­action (Cg is the centroid of the pyrazole ring) and the distance between the centroids of the ring and the C=O bond is 3.017 (3) A. The angle between the pyrazole ring and the chloro­phenyl ring is 12.85 (13)°. The crystal packing is stabilized mainly by van der Waals forces.

Ethyl 1‐(4‐tert‐butylbenzyl)‐3‐(4‐chlorophenyl)‐1H‐pyrazole‐5‐carboxylate

In the title compound, C21H22N2O2, the mean plane of the pyrazole ring makes dihedral angles of 18.80 (12) and 77.13 (5)°, respectively, with the mean planes of the phenyl and tert-butyl­benzyl rings. The carboxylate group is inclined at 8.51 (14)° with respect to the pyrazole ring. The crystal structure displays inter­molecular O—H⋯O hydrogen bonding, generating centrosymmetric dimers.

https://journals.iucr.org/e/issues/2009/06/00/pv2149/pv2149.pdf

1-(4-tert-Butyl-benz-yl)-3-phenyl-1H-pyrazole-5-carboxylic acid.

The title Schiff base compound, C10H10Cl3NO, was prepared by the condensation of 1-(3,5-dichloro-2-hy­droxy­phen­yl)ethanone with chloro­ethyl­amine. The imine adopts an E configuration with respect to the C=N bond. The H atom of the phenolic OH group is disordered over two positions with site occupation factors of 0.52 (7) and 0.48 (7), respectively, and the major occupancy component is involved in an intramolecular N—H⋯O hydrogen bond. The compound therefore exists in an iminium–phenolate as well as in the imino–phenol form. In the crystal, mol­ecules are connected by C—H⋯O and C—H⋯Cl hydrogen bonds and Cl⋯Cl inter­actions [3.7864 (9) A] into a three-dimensional network. In addition, inter­molecular π–π stacking inter­actions [centroid–centroid distance = 4.4312 (9) A] are observed.

(E)-2,4-Dichloro-6-{1-[(2-chloro-eth-yl)imino]-eth-yl}phenol.

In the title compound, C16H17ClN2O4, all bond lengths and angles show normal values. The dihedral angle between the pyrazole ring and the benzene ring is 5.75 (8)°. The mol­ecules are linked into a network by inter­molecular C—Cl⋯π inter­actions.

Ethyl 3-(4-chlorophenyl)-5-(ethoxycarbonyl)-1H-pyrazole-1-acetate

In the title mol­ecule, C18H20N2O4, which resides on a crystallographic centre of inversion (at the centre of the N—N bond), all non-H atoms apart from the meth­oxy substituent are approximately coplanar. The structure displays intra­molecular O—H⋯N hydrogen bonding.

/pdf/1-2-hydr-oxy-5-methoxy-phen-yl-ethan-1-one-n-e-1-2-hydr-oxy-1l3wjxlzdf.pdf

Bao-Xiang Zhao

Papers

Ethyl 1‐(4‐tert‐butylbenzyl)‐3‐(4‐chlorophenyl)‐1H‐pyrazole‐5‐carboxylate

1-(4-tert-Butyl-benz-yl)-3-phenyl-1H-pyrazole-5-carboxylic acid.

(E)-2,4-Dichloro-6-{1-[(2-chloro-eth-yl)imino]-eth-yl}phenol.

Ethyl 3-(4-chlorophenyl)-5-(ethoxycarbonyl)-1H-pyrazole-1-acetate

1-(2-Hydr-oxy-5-methoxy-phen-yl)ethan-1-one N-[(E)-1-(2-hydr-oxy-5-methoxy-phen-yl)ethyl-idene]hydrazone.