Advances in Chemistry / 2014 / Article / Tab 3

Research Article

Space Group Approximation of a Molecular Crystal by Classifying Molecules for Their Electric Potentials and Roughness on Their Inertial Ellipsoid Surface

Table 3

The 31 molecules selected for the present work, with the CSD codes.

CompoundR3R4R5

(1) BENSES (a) CN H
(2) BEWLEU (b) COOMe COOMe
(3) BIWWEJ Ph H diMe-NH-CH2-Ph
(4) FAQROECOOEtHH
(5) FAQSARCOOEtHMe
(6) FAQSEVCOOEtMe H
(7) FAQSOFCOOEtPh H
(8) FAQSULCOOEtBr H
(9) FAQTASCOOEtBrMe
(10) GISZIR Me CN NH-Ph-4-CF3
(11) HDMPYZ H (c) Me
(12) HEPHUF H CH2-4-pz H
(13) HEPJAN Me CH2-3,5-diMe-4-pz Me
(14) HEPJER 3-pz H H
(15) HIWJIG H NH2H
(16) HIWJIG01 H NH2H
(17) KOSFUT H O-Si(2tBuOH) C(tBuO)
(18) LEVVAJ (d) H H
(19) MBCPAZ Me Br C(O)(NH2)
(20) PAZDPYN=N+=N Ph H
(21) POYXUW NH-COPh H Br
(22) PYRZAL10 CH2-C(COO)() H H
(23) RIVBAZtBu N=O tBu
(24) RUPRID NH2H Ph
(25) RUPSEA Ph-4-NO2H NH2
(26) TAXLOT NH-CH-C(e)(COOEt) H H
(27) TEHQAY H H 3,5-dimethoxyph
(28) VAXLAH (f) COOMe COOMe
(29) VEHCOAH NO2 SiMe3
(30) WILBAUtBu NO2 tBu
(31) YAXZOM(g) Me(g)