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Structural Studies on N-(Phenyl)-2,2,2-trimethyl-acetamide, N-(2,4,6-Trimethylphenyl)-2,2,2-trimethyl-acetamide and N-(2,4,6-Trimethylphenyl)-2,2,2-trichloro-acetamide, 2,4,6-X3C6H2NH-CO-CY3 (X = H or CH3; Y = CH3 or Cl)
Zeitschrift für Naturforschung A ( IF 1.8 ) Pub Date : 2007-06-01 , DOI: 10.1515/zna-2007-5-615 Basavalinganadoddy Thimme Gowda 1 , Helmut Paulus 2 , Ingrid Svoboda 2 , Hartmut Fuess 2
Zeitschrift für Naturforschung A ( IF 1.8 ) Pub Date : 2007-06-01 , DOI: 10.1515/zna-2007-5-615 Basavalinganadoddy Thimme Gowda 1 , Helmut Paulus 2 , Ingrid Svoboda 2 , Hartmut Fuess 2
Affiliation
To study the effect of side chain and ring substitutions on the solid state geometry of amides of the general formulae C6H5NH-CO-CX3 and 2,4,6-X3C6H2NH-CO-CH3−yXy (X = CH3 or Cl and y = 0,1,2, 3), crystal structures of N-(phenyl)-2,2,2-trimethyl-acetamide, C6- H5NH-CO-C(CH3)3 (PTMA); N-(2,4,6-trimethylphenyl)-2,2,2-trimethyl-acetamide, 2,4,6-(CH3)3- C6H2NH-CO-C(CH3)3 (TMPTMA) and N-(2,4,6-trimethylphenyl)-2,2,2-trichloro-acetamide, 2,4, 6-(CH3)3C6H2NH-CO-CCl3 (TMPTCA) have been determined. The data are analyzed along with those of N-(phenyl)-acetamide, C6H5NH-CO-CH3; N-(phenyl)-2,2,2-trichloro-acetamide, C6- H5NH-CO-CCl3; N-(2,4,6-trimethylphenyl)-acetamide, 2,4,6-(CH3)3C6H2NH-CO-CH3; N-(2,4,6- trimethylphenyl)-2-chloro-acetamide, 2,4,6-(CH3)3C6H2NH-CO-CH2Cl; N-(2,4,6-trimethylphenyl)- 2,2-dichloro-acetamide, 2,4,6-(CH3)3C6H2NH-CO-CHCl2; N-(2,4,6-trimethylphenyl)-2-methyl- acetamide, 2,4,6-(CH3)3C6H2NH-CO-CH2CH3; N-(2,4,6-trimethylphenyl)-2,2-dimethyl-acetamide, 2,4,6-(CH3)3C6H2NH-CO-CH(CH3)2; N-(2,4,6-trichlorophenyl)-acetamide, 2,4,6-Cl3C6H2- NH-CO-CH3; N-(2,4,6-trichlorophenyl)-2-chloro-acetamide, 2,4,6-Cl3C6H2NH-CO-CH2Cl; N-(2, 4,6-trichlorophenyl)-2,2-dichloro-acetamide, 2,4,6-Cl3C6H2NH-CO-CHCl2 and N-(2,4,6-trichlorophenyl)- 2,2,2-trichloro-acetamide, 2,4,6-Cl3C6H2NH-CO-CCl3. The crystallographic system, space group, formula units and lattice constants in Å are: PTMA: orthorhombic, Pca21, Z = 4, a = 9.969(3), b = 10.642(3), c = 10.172(3); TMPTMA: tetragonal, P41212, Z = 8, a = 12.708(3), b = 12.708(3), c = 17.354(4); TMPTCA: monoclinic, P21/n, Z = 8, a = 12.255(4), b = 17.904(6), c = 12.619(4), β = 95.23(2)◦. PTMA and TMPTMA have 1 molecule each in their asymmetric units, but TMPTMA shows disorder. TMPTCA has 2 molecules in its asymmetric unit. The comparison of the bond parameters reveals that there are significant changes in the structural parameters with ring and side chain substitutions.
中文翻译:
N-(苯基)-2,2,2-三甲基-乙酰胺、N-(2,4,6-三甲基苯基)-2,2,2-三甲基-乙酰胺和N-(2,4,6-)的结构研究三甲基苯基)-2,2,2-三氯乙酰胺,2,4,6-X3C6H2NH-CO-CY3(X = H 或 CH3;Y = CH3 或 Cl)
研究侧链和环取代对通式 C6H5NH-CO-CX3 和 2,4,6-X3C6H2NH-CO-CH3-yXy(X = CH3 或 Cl 和 y = 0 ,1,2,3), N-(苯基)-2,2,2-三甲基-乙酰胺、C6-H5NH-CO-C(CH3)3 (PTMA)的晶体结构;N-(2,4,6-三甲基苯基)-2,2,2-三甲基-乙酰胺,2,4,6-(CH3)3-C6H2NH-CO-C(CH3)3 (TMPTMA) 和 N-(2 ,4,6-三甲基苯基)-2,2,2-三氯乙酰胺、2,4, 6-(CH3)3C6H2NH-CO-CCl3 (TMPTCA) 已被测定。数据与 N-(苯基)-乙酰胺、C6H5NH-CO-CH3 的数据一起分析;N-(苯基)-2,2,2-三氯乙酰胺,C6-H5NH-CO-CCl3;N-(2,4,6-三甲基苯基)-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CH3;N-(2,4,6-三甲基苯基)-2-氯-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CH2Cl;N-(2,4,6-三甲基苯基)-2,2-二氯-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CHCl2;N-(2,4, 6-三甲基苯基)-2-甲基-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CH2CH3;N-(2,4,6-三甲基苯基)-2,2-二甲基-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CH(CH3)2;N-(2,4,6-三氯苯基)-乙酰胺,2,4,6-Cl3C6H2-NH-CO-CH3;N-(2,4,6-三氯苯基)-2-氯-乙酰胺,2,4,6-Cl3C6H2NH-CO-CH2Cl;N-(2, 4,6-三氯苯基)-2,2-二氯-乙酰胺、2,4,6-Cl3C6H2NH-CO-CHCl2和N-(2,4,6-三氯苯基)-2,2,2-三氯乙酰胺,2,4,6-Cl3C6H2NH-CO-CCl3。以Å为单位的晶系、空间群、分子式单位和晶格常数为: PTMA:正交,Pca21,Z = 4,a = 9.969(3),b = 10.642(3),c = 10.172(3);TMPTMA:四方,P41212,Z = 8,a = 12.708(3),b = 12.708(3),c = 17.354(4);TMPTCA:单斜晶系,P21/n,Z = 8,a = 12.255(4),b = 17.904(6),c = 12.619(4),β = 95.23(2)°。PTMA 和 TMPTMA 在其不对称单元中各有 1 个分子,但TMPTMA显示紊乱。TMPTCA 在其不对称单元中有 2 个分子。键参数的比较表明,随着环和侧链取代,结构参数发生了显着变化。
更新日期:2007-06-01
中文翻译:
N-(苯基)-2,2,2-三甲基-乙酰胺、N-(2,4,6-三甲基苯基)-2,2,2-三甲基-乙酰胺和N-(2,4,6-)的结构研究三甲基苯基)-2,2,2-三氯乙酰胺,2,4,6-X3C6H2NH-CO-CY3(X = H 或 CH3;Y = CH3 或 Cl)
研究侧链和环取代对通式 C6H5NH-CO-CX3 和 2,4,6-X3C6H2NH-CO-CH3-yXy(X = CH3 或 Cl 和 y = 0 ,1,2,3), N-(苯基)-2,2,2-三甲基-乙酰胺、C6-H5NH-CO-C(CH3)3 (PTMA)的晶体结构;N-(2,4,6-三甲基苯基)-2,2,2-三甲基-乙酰胺,2,4,6-(CH3)3-C6H2NH-CO-C(CH3)3 (TMPTMA) 和 N-(2 ,4,6-三甲基苯基)-2,2,2-三氯乙酰胺、2,4, 6-(CH3)3C6H2NH-CO-CCl3 (TMPTCA) 已被测定。数据与 N-(苯基)-乙酰胺、C6H5NH-CO-CH3 的数据一起分析;N-(苯基)-2,2,2-三氯乙酰胺,C6-H5NH-CO-CCl3;N-(2,4,6-三甲基苯基)-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CH3;N-(2,4,6-三甲基苯基)-2-氯-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CH2Cl;N-(2,4,6-三甲基苯基)-2,2-二氯-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CHCl2;N-(2,4, 6-三甲基苯基)-2-甲基-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CH2CH3;N-(2,4,6-三甲基苯基)-2,2-二甲基-乙酰胺,2,4,6-(CH3)3C6H2NH-CO-CH(CH3)2;N-(2,4,6-三氯苯基)-乙酰胺,2,4,6-Cl3C6H2-NH-CO-CH3;N-(2,4,6-三氯苯基)-2-氯-乙酰胺,2,4,6-Cl3C6H2NH-CO-CH2Cl;N-(2, 4,6-三氯苯基)-2,2-二氯-乙酰胺、2,4,6-Cl3C6H2NH-CO-CHCl2和N-(2,4,6-三氯苯基)-2,2,2-三氯乙酰胺,2,4,6-Cl3C6H2NH-CO-CCl3。以Å为单位的晶系、空间群、分子式单位和晶格常数为: PTMA:正交,Pca21,Z = 4,a = 9.969(3),b = 10.642(3),c = 10.172(3);TMPTMA:四方,P41212,Z = 8,a = 12.708(3),b = 12.708(3),c = 17.354(4);TMPTCA:单斜晶系,P21/n,Z = 8,a = 12.255(4),b = 17.904(6),c = 12.619(4),β = 95.23(2)°。PTMA 和 TMPTMA 在其不对称单元中各有 1 个分子,但TMPTMA显示紊乱。TMPTCA 在其不对称单元中有 2 个分子。键参数的比较表明,随着环和侧链取代,结构参数发生了显着变化。