• Journal of the Korean Chemical Society
• /
• v.34 no.2
• /
• pp.130-135
• /
• 1990

The title compound (C13H17NO2S) is monoclinic, space group P21/a, with a = 13.756 (3), b = 9.310(4), c = 21.305(3) $\AA$, $\beta$ = 95.0。, Z = 8, V = 2718.11 $\AA$3, Dc = 1.23$g·{\cdot}cm-3$, (Mo k$\alpha$) = 0.71069$\AA$,$\mu$ = 2.18 cm-1, F(000) = 1071.86, T = 298, R = 0.085 for 2935 unique observed reflections with I >2.0$\sigma$(I). The structure was solved by direct methods. The C-H bond lengths and the methyl groups are fixed and refined as their ideal geometry by allowing to ride on the parent atoms. Both molecules A and B have almost same structures except for two terminal ethyl groups. The ethylene-like skeleton including the nitro group in one molecule is nearly perpendicular to the plane of the methylbenzene group and two ethyl groups form a cis-type structure which has the dfferent orientations between two molecules; in the molecule A, two terminal methyl groups being the opposite directional arrangement against the plane of its skeleton, while in the B, with the same directional structure from its plane. The molecules in the crystal are packed together by non-bonded van der Waals forces.

• Korean Journal of Crystallography
• /
• v.10 no.2
• /
• pp.119-124
• /
• 1999

X-선 회절법을 이용하여 3,6-bis(6'-methyl-2'pyridyl)pyridazine을 리간드로 한 Zn(Ⅱ) 착물인 [3,6-bis(6'-methyl-2'pyridyl)pyridazine]ZnCl2 (C16H16N4·ZnCl2)의 결정구조를 규명하였다. 이 결정의 결정계는 Monoclinic이며 공간군은 P21/a이다. 단위포 상수는 a=15.053(7) Å, b=14.594(7) Å, c=7.628(3) Å이며, β=93.92(4)°, V=1671.9(13) Å3, T=293(2)K, Z=4, Dc=1.594 Mgm-3이다. 회절반점들의 세기는 Enraf-Nonius CAD-4 diffractometer로 얻었으며 Mo Kα선(λ=0.71073 Å)을 사용하였다. 분자구조는 직접법으로 풀었으며, Fo>4σ (Fo)인 1750개의 독립 회절 데이터에 대하여 최소승자법으로 정밀화하여 최종 신뢰도 값 R=8.31%을 얻었다.

• Korean Journal of Crystallography
• /
• v.9 no.2
• /
• pp.143-148
• /
• 1998

Tris(biuret)chromium(III) Perchlorate Monohydrate (Cr(C2H5N3O2)3·(ClO4)3·H2O)의 결정 및 분자구조를 X-선 회절법으로 연구하였다. 결정의 공간군은 P, a=10.486(3) , b=11.371(5) , c=11.485(4) , α=88.70(3)o β=66.85(3)0, γ=67.11(3)o, V=1146.2(7) 3가 Z=2이다. 회절반점들의 세기는 Enraf-Noninus CAD-4 Diffractometer로 얻었으며, MoKα radiation X-선을 사용하였다. 분자구조는 직접법으로 풀었으며 최소자승법으로 정밀화하였다. 최종 신뢰도 R값은 1528개의 회절반점에 대하여 0.114이었다. Tris(biuret)chromium(III) cation은 octahedral 배열을 하고 있으며, 평균 Cr-O 결합길이는 1.94 이다. 모든 perchlorate anion은 각각 두가지 위치로 disorder되어 있다. 양이온과 음이온들은 물분자들을 포함한 수소결합들로 결합되어 결정을 이루고 있다. 양이온내의 모든 N-H가 모두 수소결합에 참여하고 있다.

• Korean Journal of Crystallography
• /
• v.6 no.2
• /
• pp.93-97
• /
• 1995

Re(≡NC6H5)(PPh3)2CI3, I, reacted with, 1,2-bis(diphenylphosphino)ethane (DPPE) to give fac-Re(≡NC6H5)(DPPE)CI3, II. The product has been characterized by 1H-NMR, elemental analysis, and X-ray crystallography. II Crystalizes in the monoclinic space group Pc, with cell parameters a=11.083(3)Å, b=10.930(1)Å, c=14.081(2)Å, β=108.37(2)°, Z=2. Least-squares refinement of the structure led to a R(wR2)factor of 0.0254(0.0607) for 2888 unique reflections of I>2σ(I) and for 352 variables.

• Korean Journal of Crystallography
• /
• v.8 no.2
• /
• pp.138-143
• /
• 1997

The crystal structure of isoimperatorin, f-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g][1] benzopyran-7-one, has been determined from single crystal x-ray diffraction study; C16H14O4, Monoclinic, P21/c, a=8.865(1) Å, b=9.331(1) Å, c=16.156(1) Å, β=98.12(1)', V=1322.9(2) Å3, T=293(2)K, z=4, Cu Kα(λ=1.5418 Å). The structure was solved by direct method and refined by full-matrix least squares to a final R=5.72% for 1922 unique observed Fo>4o(F0) reflections and 182 parameters.

• Korean Journal of Crystallography
• /
• v.12 no.2
• /
• pp.88-91
• /
• 2001

The complex [NiL₃]Cl₂·3H₂O (1) (L=trans-1,2-diaminocyclohexane) has been synthesized and characterized by X-ray crystallography. The compound 1 crystallizes in the cubic space group P2₁3, with a=13.830(1) Å, V=2645.9(2) ų, Z=4, R₁(wR₂) for 1500 observed reflections of [I> 2σ(I)] was 0.0766 (0.2068).

• Journal of the Korean Chemical Society
• /
• v.25 no.4
• /
• pp.219-227
• /
• 1981

The crystal structure of sulfamethoxypyridazine has been solved by the direct method and refined by least squares methods from three-dimensional data collected by the multiple-film technique to a final residual of 8.5%. Two molecules (A and B) in one asymmetric unit are different each other in the conformation about S-N(2) bond, and are linked together by N(2A)H${\ldots}$N(3B) and N(2B)H${\ldots}$O(1A)S hydrogen bonds. Benzene and pyridazine rings make the angles of $89^{\circ}$ and $77^{\circ}$ for molecules A and B respectively.

• Applied Chemistry for Engineering
• /
• v.29 no.6
• /
• pp.772-781
• /
• 2018

In this study, we investigated antioxidant, antimicrobial and cytoprotective effects of 50% ethanol extract and ethyl acetate fraction from rhizomes of Belamcanda chinensis (L.) DC. 1,1-Diphenyl-2-picrylhydrazyl (DPPH) free radical scavenging activities ($FSC_{50}$) of the 50% ethanol extract and ethyl acetate fraction were 621.5 and $253.0{\mu}g/mL$, respectively. Total antioxidant capacities ($OSC_{50}$) of the extract and fraction were 13.6 and $3.0{\mu}g/mL$, respectively. Minimum inhibitory concentrations (MIC) of the ethyl acetate fraction for Staphylococcus aureus and Candida albicans were 156, $1,250{\mu}g/mL$, respectively, indicating similar or higher levels of those of using methyl paraben. Cytoprotective effects of the 50% ethanol extract against $^1O_2$-induced cellular damage (${\tau}_{50}$) showed in a dose dependent manner at 4 to $64{\mu}g/mL$. ${\tau}_{50}$ of the 50% ethanol extract, ethyl acetate fraction and (+)-${\alpha}$-tocopherol at $16{\mu}g/mL$ were 36.4, 45.0 and 45.8 min respectively, and the ethyl acetate fraction showed cytoprotective effects similar to (+)-${\alpha}$-tocopherol. In ultraviolet B radiation-induced HaCaT cell damage, the ethyl acetate fraction decreased intracellular reactive oxygen species (ROS) up to 45.9% at $8{\mu}g/mL$. Also in $H_2O_2$-induced HaCaT cell damage, the ethyl acetate fraction significantly increased the cell viability at $0.5{\sim}8.0{\mu}g/mL$. As a result of chemical analyses of the ethyl acetate fraction, the presence of flavonoids and polyphenol such as irisflorentin, irigenin, tectorigenin, resveratrol, iridin and tectoridin were identified. In conclusion, the extract/fraction from rhizomes of B. chinensis can be applied as a natural antioxidant and antimicrobial material to cosmetics.

• Korean Journal of Crystallography
• /
• v.4 no.1
• /
• pp.1-5
• /
• 1993

The crystal structure of N-(2'-chloro-4'-vitrophenyl)-5-chlorosalicylamide( Niclosamide ) monohydrate has been determined from 1976 sig- nificant independent reflections collected on an automated CAD4 diffractometer using graphitemonochromated Mo-Ka radiation. The crystal is monoclinic, space group P211c, with unit cell dimensions, a=11.331 (3), b=16.964(2), c=7.347(4)A , P =98.20(3)° and Z=4 at T=293k. The structure was solved by direct method using seminvariants of ggg Parity group and refined by the full-matrix least-square method, resulting model with reliability factor, R=0.046. The feature of the molecule show planar structure in parallel to the ab crystal plane.

• Korean Journal of Crystallography
• /
• v.13 no.3_4
• /
• pp.148-151
• /
• 2002

The molecular and crystal structure of metalaxyl C/sub15/H/sub21/NO₄, was determined by single crystal x-ray diffraction study. Crystallographic data for, title compound P2₁/c, a=7.849(4) Å, b=13.081(5) Å, c=15.100(3) Å, β=101.8(2)°, V= 1517.6(3) ų, Z=4. The molecular. Structure model was solved by direct method and refined by full-matrix least- squares. The final reliable factor, R, is 0.067 for 1694 independent reflections (F/sub o//sup 2/>4σ(F/sub o//sup 2/)). The molecular structure of title compound shows an intramolecular hydrogen bond: Cl2-Hl2A…O1.