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

• Analytical Science and Technology
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• v.20 no.1
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• pp.61-69
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• 2007

The geometrical parameters, total and relative energies, vibrational frequencies, the HOMO-LUMO energy gap, and reorganization energies for the neutral molecule, anion, and cation of $C_{16}H_{16}O_3$ have been determined using density functional method (DFT). The highest level of theory employed in this study is $B3LYP/6-311G^{**}$. Harmonic vibrational frequencies were determined at the $B3LYP/6-311G^{**}$ level of theory. All positive vibrational frequencies were obtained to confirm minimum structures. The HOMO-LUMO energy gap and reorganization energies were calculated to predict the charge transport property of liquid-crystal.

• Bulletin of the Korean Chemical Society
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• v.24 no.3
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• pp.369-376
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• 2003

Coulson (ZINDO), Mulliken $(MP2/6-31G^*)$ and Natural $(MP2/6-31G^*)$ population analyses of several large molecules were performed by the Fragment Reassociation (FR) method. The agreement between the conventional ZINDO (or conventional MP2) and FR-ZINDO (or FR-MP2) charges of these molecules was excellent. The standard deviations of the FR-ZINDO net atomic charges from the conventional ZINDO net atomic charges were 0.0008 for $C_{10}H_{22}$ (32 atoms), 0.0012 for $NH_2-C_{16}O_2H_{28}-COOH$ (53 atoms), 0.0014 for $NH_3^+-C_{16}O_2H_{28}-COOH$ (54 atoms), 0.0017 for $NH_2-C_{16}O_2H_{28}-COO^-$ (52 atoms), 0.0019 for $NH_3^+-C_{16}O_2H_{28}-COO^-$ (53 atoms), 0.0024 for a conjugated model $(O=CH-(CH=CH)_{15}-C=O-(CH=CH)_{12}-CH=CH_2)$, 118 atoms), 0.0038 for aglycoristocetin $(C_{60}N_7O_{19}H_{52}^+$, 138 atoms), 0.0023 for a polypropylene model complexed with a zirconocene catalyst $(C_{68}H-{121}Zr^+$, 190 atoms) and 0.0013 for magainin $(C_{112}N_{29}O_{28}SH_{177}$, 347 atoms), respectively. The standard deviations of the FR-MP2 Mulliken (or Natural) partial atomic charges from the conventional ones were 0.0016 (or 0.0016) for $C_{10}H_{22}$, 0.0019 (or 0.0018) for $NH_2-C_{16}O_2H_{28}-COOH$ and 0.0033 (or 0.0023) for $NH_3^+-C_{16}O_2H_{28}-COO^-$, respectively. These errors were attributed to the shape of molecules, the choice of fragments and the degree of ionic characters of molecules as well as the choice of methods. The CPU time of aglycoristocetin, conjugated model, polypropylene model complexed with zirconocene and magainin computed by the FR-ZINDO method was respectively 2, 4, 6 and 21 times faster than that by the normal ZINDO method. The CPU time of $NH_2-C_{16}O_2H_{28}-COOH\;and\;NH_3^+-C_{16}O_2H_{28}-COO^-$ computed by the FR-MP2 method was, respectively, 6 and 20 times faster than that by the normal MP2 method. The largest molecule calculated by the FR-ZINDO method was B-DNA (766 atoms). These results will enable us to compute atomic charges of huge molecules near future.

• Korean Journal of Crystallography
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• v.8 no.1
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• pp.1-5
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• 1997

The crystal structure of the title compound consists of discrete 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium, $C_{16}H_{19}N_2$, and tosylate, $C_7H_7SO_3$, dimer. The 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium molecule has a trans conformation at the central C=C double bond: the dihedral angle between the phenyl and the pyridyl rings is $5.7(2)^{\circ}$ and the whole molecule is planar within $0.138(8){\AA}$. Tosylate molecules display hydrogen-bonded dimers with the O-H...O distances of 2.855(9) and $2.899(8){\AA}$, respectively. The shortest intermolecular contact is the distance $3.10(1){\AA}$ between O(3) and C(16).

• Journal of the Korean Society of Food Science and Nutrition
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• v.35 no.2
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• pp.177-181
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• 2006

In this study, phytochemicals from the wold and cultivated Lithospermum erythrorhizon (gromwell), which has been used for medicinal purpose or natural coloring material from the old days, were extracted by methanol and fractionated with hexane. The shikonin compounds in the fraction was isolated and their chemical structures were identified by $^1H$ and $^{13}C-NMR$. It was found that compound I was the shikonin substance with molecular weight of 288.3 and chemical formula of $C_{16}H_{16}O_5$, and compound II being deoxyshikonin substance with molecular weight of 272.3 and chemical formula of $C_{16}H_{16}O_4$. The Quantities of these compounds in the wild and cultivated gromwells was determined.

• Korean Journal of Crystallography
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• v.15 no.2
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• pp.99-103
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• 2004

The structure of $C_{16}H_{19}O_2N_3CuCl_2\;{\cdot}\;H_2O$ has been determined by X-ray diffraction methods. The crystal system is triclinic, space group Pl, unit cell constants. $a=7.6202(9)\; \AA,\; b=8.5943(7) \AA,\; c= 8.6272(6) \AA,\; \alpha= 67.518(6)^{\circ}.\; \beta= 68.043(8)^{\circ},\; \gamma=74.370(8)^{\circ},\; V=478.89(8)\; \AA^3,\; T=295K,\; Z=1,\; D_c=1.504Mgm^{-3}$The intensity data were collected on an Enraf-Nonius CAD-4 Diffractometer with graphite monochromated $MoK\alpha$ radiation $(\alpha=0.7107\;\AA)$. The molecular structure was solved by direct method.』 and refined by full-matrix least squares to a final $R=2.47\%$ for 1659 unique observed $F_0>4\sigma(F_0)$ reflections and 234 parameters.

• Korean Journal of Crystallography
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• v.9 no.2
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• pp.114-119
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• 1998

Imperatorin, 9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one의 분자 및 결정구조를 X-선 회절법으로 연구하였다. 이 결정의 분자식은 C16H14O4, 결정계는 삼사정계이고 공간군은 P이다. 단위포상수는 a=11.818(1) , b=11.906(1) , c=11.059(1) 이며, α=96.32(1)o, β=90.74(1)o, γ=64.88(1)o, V=13.993(2) 3, T=293 K, Z=4이다. 구조해석에 사용한 X-선은 CuKα선(λ=1.5418 )을 사용하였다. 구조는 직접법으로 풀었으며 최소자승법으로 정밀화하였다. 최종 신뢰도 R 값은 F0>4σ(F0)인 3951개의 독립회절데이타로 356개 파라메타에 대해 R=7.02%이다.

• Korean Journal of Crystallography
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• v.18 no.1_2
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• pp.1-6
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• 2007

An Organometallic compound, $C_{16}H_{35}B_{10}IrS_2Si$, was synthesized from o-carborane, $Cp^*Ir(S_2C_2B{10}H_{10})$, and $Me_3SiCHN_2$. The molecular structure of this complex has been determined by X-ray diffraction. Crystallographic data : monoclinic, space group $P2_1/n$, $a=10.1986(12)\;{\AA}$, $b=14.834(5)\;{\AA}$, $c=17.139\;{\AA}$, ${\beta}=92.24(2)^{\circ}$, Z=4, $V=2591.0(14)\;{\AA}^3$. The structure was solved by direct methods and refined by full-matrix leat-squares methods to give a model with a reliability factor R=0.053 for 5080 reflections.

• YAKHAK HOEJI
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• v.12 no.3_4
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• pp.59-64
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• 1968

Silica gel column chromatography of the ether extract of the root of Angelica Koreana $M_{AXIMOWICZ}$ (Umbelliferae) gave five kinds of crystalline products of coumarin. The following kinds of furocoumarins were identified by UV, IR, NMR spectra and physico-chemical tests. iso-imperatorin m.p. 108-$109^{\circ}$ $C_{16}H_{14}O_{4}$ oxypeucedanin m.p. 142-$143^{\circ}$ $C_{16}H_{14}O_{5}$ prangolarine m.p. 104-$105^{\circ}$ $C_{16}H_{14}O_{5}$ imperatorin m.p. 100-$101^{\circ}$ $C_{16}H_{14}O_{4}$ These analyses also showed that white needles m.p. 129-$130^{\circ}$ were likely to be a furocoumarin. Besides, the methanol extract of the root was found to contain sucrose.

• Korean Journal of Crystallography
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• v.15 no.2
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• pp.88-92
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• 2004

An organometallic compound, $(C_{16}H_{21}B_{10}BrOSn)$, was synthesized from o-carborane, closo-1-[(methoxyl)methyl]-o-carborane $(HCab^o)$, and $SnMe_2Br_2$. The molecular structure of this complex has been determined by X-ray diffraction. Crystallographic data: orthorhombic, space group Pna2, a = 17.9292(15)$\AA$, b= 7.2066(4)$\AA$, c=13.0582(10)$\AA$, Z=4, V=1687.2(2) $\AA^3$. The structure was solved by direct methods and refined by full-matrix least-squares methods to give a model with a reliability factor R=0.0574 for 1724 reflections.