#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010280.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_2010280
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2009
_journal_page_last  2010
_publ_section_title
;
4-Chloro-2,6-bis(morpholinomethyl)phenol
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Shanmuga Sundara Raj, S.'
  'Velmurugan, D.'
  'Subramanian, E.'
  'Kandaswamy, M.'
_chemical_formula_sum            'C16 H23 Cl N2 O3'
_[local]_cod_chemical_formula_sum_orig 'C16 H23 Cl1 N2 O3'
_chemical_formula_weight  326.82
_symmetry_cell_setting  monoclinic
_cell_length_a  10.798(2)
_cell_length_b  10.771(3)
_cell_length_c  14.235(4)
_cell_angle_alpha  90.
_cell_angle_beta  94.65(2)
_cell_angle_gamma  90.
_cell_volume  1650.1(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.32
_refine_ls_R_factor_obs  0.052
_refine_ls_wR_factor_obs  0.076
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C1 .6172(2) -.08090(10)
  .71170(10)
  C2 .6024(2) .00470(10)
  .78420(10)
  C3 .7052(2) .0648(2) .82680(10)
  C4 .8213(2) .0408(2) .79510(10)
  C5 .8358(2) -.0405(2) .72220(10)
  C6 .7349(2) -.10320(10)
  .67930(10)
  C7 .4747(2) .03210(10)
  .81390(10)
  N8 .40430(10)
  -.08170(10)
  .83140(10)
  C9 .2819(2) -.0485(2) .86170(10)
  C10 .2108(2) -.1633(2) .8847(2)
  O11 .27630(10)
  -.23400(10)
  .95660(10)
  C12 .3934(2) -.2694(2) .92670(10)
  C13 .4703(2) -.15800(10)
  .90490(10)
  C14 .7508(2) -.1927(2) .59970(10)
  N15 .82010(10)
  -.13700(10)
  .52620(10)
  C16 .8469(2) -.2296(2) .45580(10)
  C17 .9164(2) -.1704(2) .38000(10)
  O18 .8489(2) -.0706(2) .33560(10)
  C19 .8226(3) .0197(2) .40390(10)
  C20 .7503(2) -.0359(2) .47930(10)
  O21 .51670(10)
  -.14410(10)
  .67140(10)
  Cl .94920(10)
  .11780(10)
  .85030(10)
  H3 .700(2) .122(2) .874(2)
  H5 .925(2) -.052(2) .701(2)
  H71 .428(3) .075(2) .763(2)
  H72 .478(2) .085(2) .867(2)
  H91 .282(2) -.003(2) .924(2)
  H92 .238(2) -.012(2) .808(2)
  H101 .190(3) -.214(2) .823(2)
  H102 .127(3) -.143(3) .916(2)
  H121 .441(3) -.323(3) .983(2)
  H122 .383(2) -.326(2) .871(2)
  H131 .552(2) -.191(2) .876(2)
  H132 .485(2) -.114(2) .959(2)
  H141 .654(3) -.225(2) .580(2)
  H142 .805(3) -.266(3) .626(2)
  H161 .898(3) -.288(3) .482(2)
  H162 .758(3) -.265(3) .414(2)
  H171 .923(3) -.233(3) .326(2)
  H172 .998(3) -.131(3) .408(2)
  H191 .907(2) .065(2) .440(2)
  H192 .781(3) .081(2) .368(2)
  H201 .653(3) -.083(3) .448(2)
  H202 .737(2) .033(2) .529(2)
  H21 .427(2) -.154(2) .686(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 1.403(2) yes
  C1 C6 1.408(3) yes
  C1 O21 1.367(2) yes
  C2 C3 1.382(3) yes
  C2 C7 1.504(3) yes
  C3 C4 1.391(3) yes
  C4 C5 1.377(3) yes
  C4 Cl 1.742(2) yes
  C5 C6 1.381(3) yes
  C6 C14 1.508(2) yes
  C7 N8 1.474(2) yes
  N8 C9 1.468(2) yes
  N8 C13 1.468(2) yes
  C9 C10 1.506(3) yes
  C10 O11 1.418(3) yes
  O11 C12 1.419(2) yes
  C12 C13 1.506(3) yes
  C14 N15 1.464(2) yes
  N15 C16 1.460(2) yes
  N15 C20 1.455(2) yes
  C16 C17 1.506(3) yes
  C17 O18 1.418(3) yes
  O18 C19 1.420(3) yes
  C19 C20 1.502(3) yes
  C3 H3 .92(3) no
  C5 H5 1.04(2) no
  C7 H71 .97(3) no
  C7 H72 .94(3) no
  C9 H91 1.01(3) no
  C9 H92 .95(3) no
  C10 H101 1.04(3) no
  C10 H102 1.06(3) no
  C12 H121 1.08(3) no
  C12 H122 1.00(3) no
  C13 H131 1.06(2) no
  C13 H132 .91(3) no
  C14 H141 1.12(3) no
  C14 H142 1.03(3) no
  C16 H161 .90(3) no
  C16 H162 1.15(3) no
  C17 H171 1.03(3) no
  C17 H172 1.03(3) no
  C19 H191 1.12(2) no
  C19 H192 .93(2) no
  C20 H201 1.22(3) no
  C20 H202 1.04(3) no
  O21 H21 1.01(2) no
_cod_database_code 2010280