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Synthesis and Crystal Structure of 1-(4-Chlorophenyl)-2-cyano-3-amino-3a-hydroxy- 3a,3b,6,7-tetrahydrobenzo[4,5]indene

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Chinese Journal of Structural Chemistry 2005年第12期24卷 1393-1396页

作者： shi da-qing shi Chun-Ling RONG Liang-Ce Department of Chemistr） Xuzhou Normal University Xuzhou 221116 China The Key Laboratory of Biotechnology on Medical Plants of Jiangsu Province Xuzhou 221116 China

The title compound 1-（4-chlorophenyl）-2-cyano-3-amino-3a-hydroxy-3a,3b,6,7- tetrahydro-benzo[4,5]indene 2, has been synthesized by the reductive cyclization of 2-cyano-3- （4-chlorophenyl）-3-（1-tetralon-2-yl） propionitrile 1 induced by low-valent titanium reagent and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group C2/c with a = 28.244（7）, b = 14.401（3）, c = 21.245（3）A,β= 115.71（2）°, V = 7786（3）A^3, Mr= 696.13, Dc = 1.188 g/cm^3, Z = 8,μ（MoKα） = 0.208 mm^-1, F（000） = 2916, R = 0.0783 and wR = 0.2350. X-ray analysis reveals that the five-membered ring （C（7）～C（l l）） adopts an envelop conformation, while the six-membered ring （C（10）～C（14）, C（19）） has a half-chair conformation. Meanwhile, intermolecular H-bond interactions result in the formation of polymer.

关键词： tetrahydrobenzoindene synthesis crystal structure low-valent titanium

Synthesis and Crystal Structure of 1,3-Trans-1,4-cis- 3,4-di(4-bromophenyl)-1',2',3'-trihydro-1-hydroxy- benzo[g]bicyclo[3.3]octane-2-spiro-2'-indene-1'-one

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Chinese Journal of Structural Chemistry 2006年第2期25卷 187-191页

作者： shi da-qing LI Zheng-Yi shi Chun-Ling DOU Guo-Lan Department.of Chemistry Xuzhou Normal University Xuzhou Jiangsu 221116 China Key Laboratory of Biotechnology on Medical Plants of Jiangsu Province Xuzhou 221116 China

The title compound C35H30Br2O3 （C32H24Br2O2·CH3COCH3） has been synthesized by the dimerization of 2-（4＇-bromobenzal）-1-indenone induced by low-valent titanium reagent, and characterized by elemental analysis, IR,^1H NMR and X-ray single-crystal diffraction. The crystal belongs to triclinic, space group P1^- with a = 10.273（7）, b = 11.036（7）, c = 13.944（9） ,A°, a = 73.972（9）, β =76.577（10）,γ= 88.871（10）°, V = 1476.3（17）A°^3, Mr = 658.41, Z = 2, Dr = 1.481 g/cm^3, μ（MoKa） = 2.780 mm^-1, F（000） = 668, the final R = 0.0452 and wR = 0.0975. X-ray analysis reveals that the two cyclopentane rings spiro-fused each other adopt envelope conformations, while the other cyclopentane ring （C（1）--C（2）-C（7）-C（9）） is coplanar. In addition, there is a classical intermolecular hydrogen bond O（1）-H（1）...O（2） connecting the adjacent molecules into dimers.

关键词： benzo[g]bicyclo[3.3]octane-2-spiro-2'-indene-1'-one synthesis crystal structure,low-valent titanium

Synthesis and Crystal Structure of 2-Amino-5,6-dihydro-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

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Chinese Journal of Structural Chemistry 2006年第7期25卷 775-778页

作者： ZHUANG Qi-Ya WU Nan shi da-qing TU Shu-Jiang Department of Chemistry Xuzhou Normal University Xuzhou 221116 China Key Laboratory of Biotechnology on Medical Plants of Jiangsu Province Xuzhou 221116 China

The title compound 2-amino-5,6-dihydro-4-（3,4-dimethoxyphenyl）-4H-benzo[h]- chromene-3-carbonitrile （C22H20N2O3, Mr = 360.40） was obtained by the reaction of 2-（3,4-dimeth- oxybenzylidene）-1-tetralone and malononitrile in DMF in the presence of KF-montmorillonite. Its structure was confirmed by IR and ^1H NMR spectra. The crystal is of monoclinic, space group C2/c with a = 24.101（6）, b = 9.146（2）, c = 17.238（3） ,A, β= 95.92（2）°, Z = 8, V= 3779.4（14） ,A^3, Dc = 1.267 g/cm^3, μ（MoKa） = 0.085 mm^-1, F（000） = 1520, R = 0.0409 and wR = 0.0981 for 2043 observed reflections （I 〉 2σ（I））.

关键词： KF-montmorillonite 2-aminochromene crystal structure synthesis

Synthesis and Crystal Structure of 7,7-Dimethyl-2-amino-3-cyano-4-(3,4-methylenedioxylphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-benzo-[b]-pyran

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Chinese Journal of Structural Chemistry 2002年第2期21卷 146-148页

作者： WANG Xiang-Shan shi da-qing TU Shu-Jiang YAO Chang-Sheng WANG Yu-Cheng Department of Chemistry Xuzhou Normal UniversityXuzhou 221009China

The title compound 7,7-dimethyl-2-amino-3-cyano-4-(3,4-methylene- dioxylphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-benzo-[b]-pyran(C19H18N2O4, Mr=338.35) is mono- clinic, space group C2/c with a=26.753(5), b=9.409(2), c=16.036(3)? b=121.00(1), Z=8, V=3460(1)?, Dc=1.299g/cm3, m (MoKa)=0.092mm-1, F(000)=1424, R=0.0410 and wR=0.0926 for 3138 observed reflections (I >2s (I)). X-ray analysis reveals that atoms C(8), C(9), C(10), O(3), C(12) and C(13) form a six-membered ring in which the distances of C(9)-C(10) and C(12)-C(13) are 1.342(2) and 1.331(2) ? respectively, which show that they are C=C double bonds. In addition, there is hydrogen bond in the product molecule.

关键词： crystal structure benzo-[b]-pyran synthesis

Synthesis and Crystal Structure of Ethyl (2-Amino-4-(2-chlorophenyl)-4H-benzo-[h]-chromene-2-yl) Formate

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Chinese Journal of Structural Chemistry 2004年第3期23卷 278-281页

作者： Wang XIangshan shi daqing Tu Shujiang Yao Changsheng Department of Chemistry Xuzhou Normal UniversityXuzhou 221116China Key Laboratory of Biotechnology on Medical Plant XuzhouJiangsu 221116China

The title compound ethyl (2-amino-4-(2-chlorophenyl)-4H-benzo-[h]-chromene-2-yl) formate (C22H18ClNO3, Mr = 379.82) was synthesized and characterized by X-ray single-crystal diffraction analysis. The crystal belongs to monoclinic, space group C2/c with a = 25.168(4), b = 9.584(1), c = 16.503(3) ? b = 111.14(1), Z = 8, V = 3713(1) 3, Dc = 1.359 g/cm3, m(MoKa) = 0.228 mm-1, F(000) = 1584, R = 0.0565 and wR = 0.1320 for 1749 observed reflections (I > 2s(I)). X-ray analysis reveals that the C(1), C(2), C(3), C(4), C(5) and O(1) atoms form a six-membered ring which adopts a boat conformation. In this ring, the bond distances of C(1)C(2) and C(4)C(5) are 1.356(4) and 1.357(4) ? respectively, indicating they are C=C double bonds. In addition, there exist intra- and intermolecular hydrogen bonds in the crystal structure.

关键词： crystal structure, 4H-benzo-[h]-chromene, synthesis

Crystal Structure of Trans-2-Amino-3-Cyano-4-(3',4'-Methylenedioxyphenyl)-1-Phenyl-2-Cyclopentene-r-1-ol

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Chinese Journal of Structural Chemistry 1998年第1期17卷 27-30页

作者： shi da-qing MU Lai-Long LU Zai-Sheng daI Gui-Yuan (Department of Chemistry, Xuzhou Normal University, Xuzhou 221009) 徐州师范大学化学系江苏徐州

The crystals of the title compound C19H16N2O3 were synthesized by thereaction of 4, 4-dicyano-1-phenyl-3-(3', 4'-methylenedioxyphenyl)-l-butan withlow-valent titanium reagent. It belongs to the orthorhombic system, space group Pea21with a=11. 547(2), b=13. 168(4), c=10. 645(3) A, V=1618. 4(8) A3, Dc=1.315 g/cm3, Z=4, Mr=320.35. A=0. 71069 A, u(MoKa) =0. 90 cm-1, F(000)=672. The structure was refined to R=0. 036, Rw=0. 044 for 962 observed reflections(I＞3(I) ). X-ray analysis reveals that in the five membered ring the C(11) -C(12)bond is longer than normal double C=C bond while the C(11) -N (1) bond is shorterthan normal C(sp)2-N bond.

关键词： 2-cyclopentene-1-ol cyclization reaction crystal structure

Crystal Structure of Methyl 3- (2-chlorophenyl )-3- (5, 5-dimethyl-3-hydroxy-2-cyclohexene- 1-one-2-yl) propionate

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Chinese Journal of Structural Chemistry 1998年第4期17卷 249-252页

作者： shi da-qing LU Zai-Sheng TU Shu-Jiang WANG Su-Hui daI Gui-Yuan(Department of Chemistry, Xuzhou Normal University, Xuzhou 221009) 徐州师范大学化学系江苏徐州

The title compound C18H21ClO4 was synthesized by the reaction of 2-chlorobenzaldehyde, 5, 5-dimethyl-1, 3-cycfohexanedione and isopropylidene malonatein methanol catalyzed by KF-Al2O3 It crystallized in the monoclinic system, spacegroup P21/c, with a = 7. 587(2), b = 11. 736(3), c = 19. 120(7) A, β =101. 30°, V=1669.5(9) A 3, Dc= 1. 340 g/cm3, Z= 4, Mr= 336. 81, A= 0. 71069A, μ（MoKa) =2. 46 cm-1, F(000) = 712. The structure was refined to R=0. 034,Rw=0. 042 for 1468 observed refiections (I>3(I) ). X-ray analysis reveals that thedihedral angle between plane I[C(12)~C(17), Cl] and plane 2[O(1), O(2), C(1),C(2), C(3)] is 66. 98° and the C(11) atom exhibits a distorted tetrahedral configuration. The crystal structure shows that there is a conjugated enol form in the molecule.

关键词： methyl propionate synthesis crystal structure