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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Three closely related 4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions
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Three closely related 4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions

机译：三个密切相关的4,5,6,7-四氢-1H-吡唑[4,3-C]吡啶：合成，分子构象和氢键为零，一个和两个维度

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摘要

In each of 1-(4-fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C_21H_19F_4N_3O_2S, (I), 1-(4-chloro-phenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C_21H_19ClF_3N_3O_2S, (II), and 1-(3-methylphenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo-[4,3-c]pyridine, C_22H_22F_3N_3O_2S, (III), the reduced pyridine ring adopts a half-chair conformation with the methylsulfonyl substituent occupying an equatorial site. Although compounds (I) and (II) are not isostructural, having the space groups Pbca and P2_12_12_1, respectively, their molecular conformations are very similar, but the conformation of compound (III) differs from those of (I) and (II) in the relative orientation of the N-benzyl and methylsulfonyl substituents. In compounds (II) and (III), but not in (I), the trifluoromethyl groups are disordered over two sets of atomic sites. Molecules of (I) are linked into centrosymmetric dimers by C—H ? ? ? π(arene) hydrogen bonds, molecules of (II) are linked by two C—H ? ? ? O hydrogen bonds to form ribbons of R_3~3(18) rings, which are themselves further linked by a C—Cl ? ? ? π(arene) interaction, and a combination of C—H ? ? ? O and C—H ? ? ? π(arene) hydrogen bonds links the molecules of (III) into sheets. Comparisons are made with the structures of some related compounds.
机译：在1-（4-氟苯基）-5-甲基磺酰基-3- [4-（三氟甲基）苯基]中的每一个中-4,5,6,7-四氢-1H-吡唑[4,3-C]吡啶，C_21H_19F_4N_3O_2S， （I），1-（4-氯 - 苯基）-5-甲基磺酰基-3- [4-（三氟甲基）苯基] -4,5,6,7-四氢-1H-吡唑[4,3-C]吡啶，C_21H_19CLF_3N_3O_2S，（II）和1-（3-甲基苯基）-5-甲基磺酰基-3- [4-（三氟甲基）苯基] -4,5,6,7-四氢-1H-吡嗪 - [4,3- C]吡啶，C_22H_22F_3N_3O_2S，（III），还原吡啶环采用甲基磺酰基取代基的半脚孔构象，占据赤道位点。尽管化合物（I）和（II）不同时性，但具有空间群PBCA和P2_12_12_1，它们的分子构象非常相似，但化合物（III）的构象与（I）和（II）的统一性不同正苄基和甲基磺酰基取代基的相对取向。在化合物（II）和（III）中，但不在（I）中，三氟甲基在两组原子位点上紊乱。 （I）的分子通过C-H与Corosymmetric二聚体连接？还还π（芳烃）氢键，（II）的分子通过两个C-H连接？还还o氢键形成R_3〜3（18）环的丝带，它们本身通过C-Cl进一步连接？还还π（芳烃）相互作用，以及C-H的组合？还还o和c-h？还还π（芳烃）氢键将（iii）的分子链接到片材中。使用一些相关化合物的结构进行比较。

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