Title : ( S3,6-Di(p-chlorophenyl)-2,7-dihydro-1,4,5-thiadiazepine: Crystal Structure and Decoding Intermolecular Interactions with Hirshfeld Surface Analysis )
Authors: Mehdi Bakavoli , Mohammad Rahimizadeh , Babak Feizyzadeh , Amir Aghaei Kaju , Reza Takjoo ,
Full TextAbstract
In 3,6-di(p-chlorophenyl)-2,7-dihydro-1,4,5-thiadiazepine,C16H12Cl2N2S, which crystallizes in the triclinic space group, P-1, with a = 8.4012(13) A ° , b = 9.2087(15) A ° , c = 10.4974(17) A ° , a = 69.835(3)_, b = 77.091(4)_, c = 81.820(4)_, V = 741.2(2) A ° 3 and Z = 2, the seven-membered ring adopts a distorted boat conformation. The structure was solved by direct methods and refined by full-matrix least squares based on F2 with weight w = 1/[r2(F2 o) ? (0.0018P)2 ? 1.5600P] where P = (F2 o ? 2F2 c)/3. The new dnorm Hirshfeld surface and the breakdown of fingerprint plots were used for visualizing and exploring of title compound for quantifying intermolecular interactions in crystal lattice.
Keywords
, Thiadiazepine, Crystal structure, Hirshfeld surface
@article{paperid:1016382,
author = {Bakavoli, Mehdi and Rahimizadeh, Mohammad and Feizyzadeh, Babak and Amir Aghaei Kaju and Takjoo, Reza},
title = {S3,6-Di(p-chlorophenyl)-2,7-dihydro-1,4,5-thiadiazepine: Crystal Structure and Decoding Intermolecular Interactions with Hirshfeld Surface Analysis},
journal = {Journal of Chemical Crystallography},
year = {2010},
volume = {25},
number = {3},
month = {March},
issn = {1074-1542},
pages = {11--15},
numpages = {4},
keywords = {Thiadiazepine; Crystal structure; Hirshfeld surface},
}
%0 Journal Article
%T S3,6-Di(p-chlorophenyl)-2,7-dihydro-1,4,5-thiadiazepine: Crystal Structure and Decoding Intermolecular Interactions with Hirshfeld Surface Analysis
%A Bakavoli, Mehdi
%A Rahimizadeh, Mohammad
%A Feizyzadeh, Babak
%A Amir Aghaei Kaju
%A Takjoo, Reza
%J Journal of Chemical Crystallography
%@ 1074-1542
%D 2010
