#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202434.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_2202434
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1299
_journal_page_last  o1300
_publ_section_title
;
2-(2,4-Dichlorophenoxy)-N-(4,6-dimethylpyridin-2-yl)acetamide
;
loop_
_publ_author_name
  'Daniel E. Lynch'
  'Sanjeev Bagga'
  'Simon Parsons'
_chemical_formula_moiety  'C15 H14 Cl2 N2 O2'
_chemical_formula_sum  'C15 H14 Cl2 N2 O2'
_chemical_formula_iupac  'C15 H14 Cl2 N2 O2'
_chemical_formula_weight  325.18
_chemical_melting_point  435
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.445(5)
_cell_length_b  8.790(6)
_cell_length_c  12.549(7)
_cell_angle_alpha  89.28(4)
_cell_angle_beta  87.08(5)
_cell_angle_gamma  68.74(4)
_cell_volume  764.4(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  220(2)
_exptl_crystal_density_diffrn  1.413
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.7680(3) 0.4768(3) 0.02870(16) 0.0350(5) Uani d . 1 . . C
  C2 0.6560(3) 0.6291(3) 0.07107(16) 0.0379(5) Uani d . 1 . . C
  Cl2 0.64800(11) 0.65788(8) 0.20750(5) 0.0635(2) Uani d . 1 . . Cl
  C3 0.5510(3) 0.7546(3) 0.00706(17) 0.0400(5) Uani d . 1 . . C
  H3 0.4745 0.8566 0.0367 0.050 Uiso calc R 1 . . H
  C4 0.5601(3) 0.7281(3) -0.10125(17) 0.0383(5) Uani d . 1 . . C
  Cl4 0.42869(10) 0.88715(8) -0.18233(5) 0.0579(2) Uani d . 1 . . Cl
  C5 0.6701(3) 0.5784(3) -0.14543(17) 0.0446(6) Uani d . 1 . . C
  H5 0.6749 0.5620 -0.2196 0.056 Uiso calc R 1 . . H
  C6 0.7729(3) 0.4529(3) -0.08047(17) 0.0427(5) Uani d . 1 . . C
  H6 0.8469 0.3504 -0.1104 0.060(8) Uiso calc R 1 . . H
  O7 0.8631(2) 0.36317(18) 0.10017(11) 0.0456(4) Uani d . 1 . . O
  C8 0.9777(3) 0.2030(3) 0.06473(17) 0.0384(5) Uani d . 1 . . C
  H81 1.0773 0.2072 0.0120 0.047(6) Uiso calc R 1 . . H
  H82 0.8968 0.1527 0.0309 0.047(7) Uiso calc R 1 . . H
  C9 1.0706(3) 0.1029(3) 0.15923(17) 0.0365(5) Uani d . 1 . . C
  O10 1.1621(3) -0.04317(19) 0.14712(13) 0.0533(5) Uani d . 1 . . O
  N11 1.0458(3) 0.1869(2) 0.25137(13) 0.0365(4) Uani d . 1 . . N
  H11 0.9797 0.2910 0.2473 0.046 Uiso calc R 1 . . H
  C12 1.1110(3) 0.1314(3) 0.35346(16) 0.0338(5) Uani d . 1 . . C
  N13 1.0269(3) 0.2445(2) 0.42800(14) 0.0381(4) Uani d . 1 . . N
  C14 1.0738(3) 0.2054(3) 0.52910(17) 0.0410(5) Uani d . 1 . . C
  C15 1.2042(3) 0.0543(3) 0.55577(18) 0.0455(6) Uani d . 1 . . C
  H15 1.2326 0.0305 0.6276 0.048(7) Uiso calc R 1 . . H
  C16 1.2938(3) -0.0629(3) 0.47775(18) 0.0418(5) Uani d . 1 . . C
  C17 1.2448(3) -0.0218(3) 0.37256(17) 0.0385(5) Uani d . 1 . . C
  H17 1.3011 -0.0963 0.3164 0.048 Uiso calc R 1 . . H
  C18 0.9729(4) 0.3355(3) 0.6116(2) 0.0597(7) Uani d . 1 . . C
  H181 1.0043 0.2913 0.6823 0.075 Uiso calc R 1 . . H
  H182 0.8345 0.3720 0.6046 0.075 Uiso calc R 1 . . H
  H183 1.0150 0.4271 0.6008 0.075 Uiso calc R 1 . . H
  C19 1.4333(4) -0.2283(3) 0.5054(2) 0.0548(6) Uani d . 1 . . C
  H191 1.3631 -0.2927 0.5375 0.069 Uiso calc R 1 . . H
  H192 1.5226 -0.2169 0.5556 0.069 Uiso calc R 1 . . H
  H193 1.5044 -0.2826 0.4412 0.069 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1 0.0377(12) 0.0342(11) 0.0317(11) -0.0107(10) -0.0064(9) 0.0035(9)
  C2 0.0423(12) 0.0407(12) 0.0286(11) -0.0120(10) -0.0058(9) -0.0008(9)
  Cl2 0.0839(5) 0.0523(4) 0.0327(3) 0.0032(3) -0.0157(3) -0.0074(3)
  C3 0.0392(12) 0.0355(12) 0.0400(12) -0.0068(10) -0.0069(10) 0.0019(10)
  C4 0.0365(12) 0.0418(12) 0.0376(11) -0.0147(10) -0.0106(9) 0.0116(10)
  Cl4 0.0620(4) 0.0567(4) 0.0493(4) -0.0134(3) -0.0180(3) 0.0224(3)
  C5 0.0527(14) 0.0517(14) 0.0292(11) -0.0184(12) -0.0046(10) 0.0042(10)
  C6 0.0503(14) 0.0395(12) 0.0333(11) -0.0098(11) -0.0038(10) -0.0020(10)
  O7 0.0599(10) 0.0331(8) 0.0318(8) -0.0011(8) -0.0127(7) 0.0004(6)
  C8 0.0412(12) 0.0345(11) 0.0337(11) -0.0066(10) -0.0028(9) -0.0038(9)
  C9 0.0348(11) 0.0374(12) 0.0345(11) -0.0093(10) -0.0047(9) -0.0023(9)
  O10 0.0609(11) 0.0364(9) 0.0464(9) 0.0038(8) -0.0153(8) -0.0064(7)
  N11 0.0429(10) 0.0301(9) 0.0319(9) -0.0073(8) -0.0051(8) 0.0014(7)
  C12 0.0355(11) 0.0372(11) 0.0311(10) -0.0159(10) -0.0044(9) 0.0039(9)
  N13 0.0440(11) 0.0389(10) 0.0338(10) -0.0177(9) -0.0051(8) 0.0010(8)
  C14 0.0462(13) 0.0473(13) 0.0349(11) -0.0228(11) -0.0073(10) 0.0021(10)
  C15 0.0486(14) 0.0593(15) 0.0343(12) -0.0255(13) -0.0098(10) 0.0073(11)
  C16 0.0349(12) 0.0463(13) 0.0467(13) -0.0172(11) -0.0084(10) 0.0135(11)
  C17 0.0367(12) 0.0399(12) 0.0370(12) -0.0115(10) -0.0031(9) 0.0029(9)
  C18 0.0782(19) 0.0644(17) 0.0391(13) -0.0281(16) -0.0070(13) -0.0090(12)
  C19 0.0472(15) 0.0581(16) 0.0546(15) -0.0128(13) -0.0153(12) 0.0198(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 O7 . 1.354(3) ?
  C1 C6 . 1.385(3) ?
  C1 C2 . 1.391(3) ?
  C2 C3 . 1.374(3) ?
  C2 Cl2 . 1.729(2) ?
  C3 C4 . 1.376(3) ?
  C3 H3 . 0.94 ?
  C4 C5 . 1.379(3) ?
  C4 Cl4 . 1.738(2) ?
  C5 C6 . 1.377(3) ?
  C5 H5 . 0.94 ?
  C6 H6 . 0.94 ?
  O7 C8 . 1.419(3) ?
  C8 C9 . 1.508(3) ?
  C8 H81 . 0.98 ?
  C8 H82 . 0.98 ?
  C9 O10 . 1.223(3) ?
  C9 N11 . 1.348(3) ?
  N11 C12 . 1.411(3) ?
  N11 H11 . 0.87 ?
  C12 N13 . 1.330(3) ?
  C12 C17 . 1.381(3) ?
  N13 C14 . 1.340(3) ?
  C14 C15 . 1.380(3) ?
  C14 C18 . 1.507(3) ?
  C15 C16 . 1.387(3) ?
  C15 H15 . 0.94 ?
  C16 C17 . 1.396(3) ?
  C16 C19 . 1.497(3) ?
  C17 H17 . 0.94 ?
  C18 H181 . 0.97 ?
  C18 H182 . 0.97 ?
  C18 H183 . 0.97 ?
  C19 H191 . 0.97 ?
  C19 H192 . 0.97 ?
  C19 H193 . 0.97 ?
_cod_database_code 2202434