#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2010279
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2007
_journal_page_last  2009
_publ_section_title
;
4-tert-Butyl-2,6-bis[(4-methyl-1-piperizinyl)methyl]phenol
;
loop_
_publ_author_name
  'Shanmuga Sundara Raj, S.'
  'Velmurugan, D.'
  'Subramanian, E.'
  'Kandaswamy, M.'
_chemical_formula_sum            'C22 H38 N4 O'
_[local]_cod_chemical_formula_sum_orig 'C22 H38 N4 O1'
_chemical_formula_weight  374.6
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  9.7200(10)
_cell_length_b  9.9450(10)
_cell_length_c  12.172(3)
_cell_angle_alpha  84.530(10)
_cell_angle_beta  84.97(2)
_cell_angle_gamma  83.490(10)
_cell_volume  1160.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.07
_refine_ls_R_factor_obs  0.061
_refine_ls_wR_factor_obs  0.071
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C1 .3755(2) -.0367(2) .7229(2)
  C2 .3057(2) -.1031(2) .6522(2)
  C3 .1621(2) -.0979(2) .6688(2)
  C4 .0848(2) -.0250(2) .7492(2)
  C5 .1579(2) .0417(2) .8165(2)
  C6 .3024(2) .0372(2) .8045(2)
  O7 .51740(10)
  -.0415(2) .71130(10)
  C8 -.0744(2) -.0210(2) .7610(2)
  C9 -.1170(3) -.1615(3) .7970(3)
  C10 -.1314(2) .0275(3) .6486(3)
  C11 -.1414(3) .0790(4) .8456(3)
  C12 .3783(2) .1120(2) .8795(2)
  N13 .3050(2) .2421(2) .90710(10)
  C14 .2860(2) .3373(2) .8093(2)
  C15 .2117(3) .4709(2) .8417(2)
  N16 .2906(2) .5318(2) .9166(2)
  C17 .3114(3) .4378(2) 1.0130(2)
  C18 .3838(2) .3030(2) .9825(2)
  C19 .2230(3) .6624(3) .9447(3)
  C20 .3827(2) -.1709(2) .5564(2)
  N21 .5171(2) -.2452(2) .58450(10)
  C22 .6021(2) -.2814(2) .4845(2)
  C23 .7369(3) -.3597(3) .5117(2)
  N24 .7144(2) -.4820(2) .5832(2)
  C25 .6325(3) -.4447(2) .6835(2)
  C26 .4951(2) -.3687(2) .6569(2)
  C27 .8436(4) -.5607(3) .6085(4)
  H3 .126(3) -.137(3) .614(2)
  H5 .109(2) .096(2) .873(2)
  H7 .552(2) -.120(2) .669(2)
  H91 -.222(4) -.153(4) .801(3)
  H92 -.083(3) -.196(4) .873(3)
  H93 -.066(4) -.233(4) .738(3)
  H101 -.237(3) .030(3) .661(3)
  H102 -.087(3) -.047(3) .591(2)
  H103 -.104(3) .121(3) .638(3)
  H111 -.105(4) .188(4) .804(3)
  H112 -.105(3) .045(3) .922(3)
  H113 -.263(4) .081(4) .845(3)
  H121 .473(3) .136(3) .848(3)
  H122 .389(3) .052(2) .949(2)
  H141 .384(3) .355(3) .764(2)
  H142 .230(3) .293(3) .762(2)
  H151 .114(3) .463(3) .875(2)
  H152 .200(3) .540(3) .770(2)
  H171 .370(3) .475(3) 1.061(2)
  H172 .218(3) .415(3) 1.057(2)
  H181 .396(3) .237(3) 1.057(2)
  H182 .477(3) .314(3) .954(2)
  H191 .282(3) .706(3) .995(3)
  H192 .128(3) .654(3) .979(3)
  H193 .212(4) .726(4) .871(3)
  H201 .405(3) -.099(3) .493(2)
  H202 .321(3) -.230(3) .526(3)
  H221 .550(3) -.341(2) .441(2)
  H222 .616(3) -.197(3) .443(3)
  H231 .789(3) -.304(3) .551(2)
  H232 .795(3) -.384(3) .452(3)
  H251 .605(3) -.530(3) .734(3)
  H252 .687(3) -.393(3) .725(2)
  H261 .440(3) -.343(3) .722(2)
  H262 .444(2) -.431(2) .615(2)
  H271 .891(5) -.587(5) .549(3)
  H272 .832(4) -.646(4) .668(3)
  H273 .890(3) -.510(3) .652(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 1.396(3) yes
  C1 C6 1.389(3) yes
  C1 O7 1.370(2) yes
  C2 C3 1.389(3) yes
  C2 C20 1.502(3) yes
  C3 C4 1.395(3) yes
  C4 C5 1.389(5) yes
  C4 C8 1.538(3) yes
  C5 C6 1.395(3) yes
  C6 C12 1.518(3) yes
  C8 C9 1.516(4) yes
  C8 C10 1.537(4) yes
  C8 C11 1.549(4) yes
  C12 N13 1.458(3) yes
  N13 C14 1.460(3) yes
  N13 C18 1.460(3) yes
  C14 C15 1.508(3) yes
  C15 N16 1.456(4) yes
  N16 C17 1.443(3) yes
  N16 C19 1.445(4) yes
  C17 C18 1.505(3) yes
  C20 N21 1.477(3) yes
  N21 C22 1.461(3) yes
  N21 C26 1.467(3) yes
  C22 C23 1.493(3) yes
  C23 N24 1.453(3) yes
  N24 C25 1.453(3) yes
  N24 C27 1.443(4) yes
  C25 C26 1.503(3) yes
  C3 H3 .92(3) no
  C5 H5 0.97(2) no
  O7 H7 .99(2) no
  C9 H91 1.01(4) no
  C9 H92 1.02(4) no
  C9 H93 1.11(4) no
  C10 H101 1.02(3) no
  C10 H102 1.10(3) no
  C10 H103 .99(3) no
  C11 H111 1.23(4) no
  C11 H112 1.04(4) no
  C11 H113 1.18(4) no
  C12 H121 1.01(3) no
  C12 H122 0.99(3) no
  C14 H141 1.08(3) no
  C14 H142 0.99(2) no
  C15 H151 1.01(3) no
  C15 H152 1.06(3) no
  C17 H171 0.97(4) no
  C17 H172 1.05(3) no
  C18 H181 1.07(3) no
  C18 H182 0.96(3) no
  C19 H191 1.03(4) no
  C19 H192 0.99(3) no
  C19 H193 1.05(4) no
  C20 H201 1.03(3) no
  C20 H202 1.00(4) no
  C22 H221 1.03(3) no
  C22 H222 0.95(3) no
  C23 H231 0.97(3) no
  C23 H232 0.91(4) no
  C25 H251 1.05(3) no
  C25 H252 0.98(3) no
  C26 H261 0.96(3) no
  C26 H262 1.03(2) no
  C27 H271 .87(5) no
  C27 H272 1.07(4) no
  C27 H273 .94(4) no
_cod_database_code 2010279