#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014673.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_2014673
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  o101
_journal_page_last  o104
_publ_section_title
;
Three 1,2,4-triazole derivatives containing subtituted benzyl and benzylamino
groups
;
_space_group_IT_number           14
_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
  'Yilmaz, Veysel T.'
  'Kazak, Canan'
  "A\(gar, Erbil"
  'Kahveci, Bahittin'
  'Guven, Kutalmis'
_chemical_formula_moiety  'C17 H18 N4 O'
_chemical_formula_sum  'C17 H18 N4 O'
_chemical_formula_iupac  'C17 H18 N4 O'
_chemical_formula_weight  294.35
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  17.0906(13)
_cell_length_b  5.9866(3)
_cell_length_c  15.6784(15)
_cell_angle_alpha  90.00
_cell_angle_beta  108.496(7)
_cell_angle_gamma  90.00
_cell_volume  1521.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.285
_diffrn_ambient_temperature  293(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 0.57217(11) 0.6733(4) 0.93832(13) 0.0849(6) Uani d . 1 . . C
  H1A 0.5642 0.6610 0.9961 0.102 Uiso calc R 1 . . H
  H1B 0.6155 0.7785 0.9419 0.102 Uiso calc R 1 . . H
  H1C 0.5870 0.5300 0.9206 0.102 Uiso calc R 1 . . H
  C2 0.49347(9) 0.7526(3) 0.86998(11) 0.0585(4) Uani d . 1 . . C
  C3 0.46243(10) 0.9645(3) 0.87452(11) 0.0619(4) Uani d . 1 . . C
  H3 0.4905 1.0601 0.9209 0.074 Uiso calc R 1 . . H
  C4 0.39017(9) 1.0364(3) 0.81101(11) 0.0558(4) Uani d . 1 . . C
  H4 0.3700 1.1784 0.8161 0.067 Uiso calc R 1 . . H
  C5 0.34760(8) 0.9009(2) 0.74039(10) 0.0463(3) Uani d . 1 . . C
  C6 0.37900(9) 0.6908(3) 0.73539(11) 0.0564(4) Uani d . 1 . . C
  H6 0.3514 0.5963 0.6884 0.068 Uiso calc R 1 . . H
  C7 0.45080(10) 0.6179(3) 0.79909(12) 0.0610(4) Uani d . 1 . . C
  H7 0.4706 0.4755 0.7940 0.073 Uiso calc R 1 . . H
  C8 0.27072(8) 0.9855(2) 0.66970(10) 0.0480(3) Uani d . 1 . . C
  H8A 0.2759 1.1456 0.6637 0.058 Uiso calc R 1 . . H
  H8B 0.2677 0.9181 0.6125 0.058 Uiso calc R 1 . . H
  C9 0.19207(8) 0.9396(2) 0.68817(9) 0.0424(3) Uani d . 1 . . C
  C10 0.07857(8) 0.7662(2) 0.69513(9) 0.0467(3) Uani d . 1 . . C
  C11 0.12621(10) 0.5108(3) 0.54312(11) 0.0611(4) Uani d . 1 . . C
  H11A 0.0682 0.5376 0.5342 0.073 Uiso calc R 1 . . H
  H11B 0.1323 0.3573 0.5265 0.073 Uiso calc R 1 . . H
  C12 0.15530(9) 0.6651(3) 0.48429(10) 0.0533(4) Uani d . 1 . . C
  C13 0.22901(10) 0.6247(3) 0.46771(11) 0.0626(4) Uani d . 1 . . C
  H13 0.2582 0.4943 0.4892 0.075 Uiso calc R 1 . . H
  C14 0.25978(12) 0.7760(4) 0.41962(12) 0.0761(5) Uani d . 1 . . C
  H14 0.3095 0.7472 0.4093 0.091 Uiso calc R 1 . . H
  C15 0.21718(14) 0.9675(4) 0.38727(12) 0.0803(6) Uani d . 1 . . C
  H15 0.2382 1.0705 0.3558 0.096 Uiso calc R 1 . . H
  C16 0.14365(14) 1.0070(3) 0.40136(13) 0.0794(6) Uani d . 1 . . C
  H16 0.1141 1.1359 0.3784 0.095 Uiso calc R 1 . . H
  C17 0.11291(11) 0.8574(3) 0.44934(11) 0.0672(5) Uani d . 1 . . C
  H17 0.0627 0.8867 0.4583 0.081 Uiso calc R 1 . . H
  N1 0.08248(7) 0.9776(2) 0.72416(9) 0.0530(3) Uani d . 1 . . N
  N2 0.15298(7) 1.08727(19) 0.72013(9) 0.0508(3) Uani d . 1 . . N
  N3 0.14967(6) 0.74315(18) 0.67181(7) 0.0424(3) Uani d . 1 . . N
  N4 0.17394(7) 0.5454(2) 0.63873(9) 0.0485(3) Uani d . 1 . . N
  O1 0.02578(6) 0.62074(18) 0.68820(8) 0.0600(3) Uani d . 1 . . O
  H1 0.0438(12) 1.044(3) 0.7510(13) 0.088(6) Uiso d . 1 . . H
  H4A 0.1644(10) 0.432(3) 0.6707(11) 0.061(5) Uiso d . 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 0.0568(10) 0.1134(16) 0.0812(13) 0.0188(11) 0.0172(9) 0.0021(12)
  C2 0.0465(8) 0.0716(11) 0.0616(9) 0.0025(8) 0.0231(7) 0.0043(8)
  C3 0.0562(9) 0.0700(11) 0.0596(9) -0.0034(8) 0.0187(8) -0.0119(8)
  C4 0.0540(8) 0.0517(9) 0.0651(9) -0.0007(7) 0.0234(7) -0.0078(8)
  C5 0.0421(7) 0.0454(8) 0.0574(8) -0.0047(6) 0.0241(6) -0.0007(6)
  C6 0.0500(8) 0.0511(9) 0.0696(10) -0.0030(7) 0.0208(7) -0.0096(7)
  C7 0.0525(9) 0.0524(9) 0.0828(11) 0.0065(7) 0.0281(8) -0.0003(8)
  C8 0.0456(7) 0.0471(8) 0.0562(8) -0.0037(6) 0.0229(6) 0.0017(7)
  C9 0.0428(7) 0.0379(7) 0.0498(7) 0.0003(6) 0.0193(6) 0.0029(6)
  C10 0.0424(7) 0.0477(8) 0.0558(8) 0.0010(6) 0.0237(6) 0.0055(7)
  C11 0.0574(9) 0.0595(10) 0.0669(10) -0.0113(8) 0.0204(8) -0.0148(8)
  C12 0.0525(8) 0.0567(9) 0.0489(8) -0.0014(7) 0.0137(7) -0.0115(7)
  C13 0.0636(10) 0.0655(10) 0.0621(10) 0.0087(8) 0.0246(8) -0.0061(8)
  C14 0.0792(12) 0.0955(15) 0.0639(11) -0.0051(11) 0.0372(10) -0.0102(10)
  C15 0.1042(15) 0.0807(14) 0.0571(10) -0.0123(12) 0.0273(10) -0.0001(10)
  C16 0.0996(15) 0.0676(12) 0.0585(10) 0.0108(11) 0.0072(10) 0.0035(9)
  C17 0.0626(10) 0.0721(11) 0.0606(10) 0.0109(9) 0.0106(8) -0.0073(9)
  N1 0.0490(7) 0.0490(7) 0.0704(8) 0.0009(6) 0.0321(6) -0.0025(6)
  N2 0.0486(6) 0.0444(7) 0.0659(8) -0.0006(5) 0.0273(6) -0.0019(6)
  N3 0.0411(6) 0.0376(6) 0.0547(7) 0.0002(5) 0.0238(5) 0.0004(5)
  N4 0.0534(7) 0.0374(6) 0.0610(7) 0.0006(5) 0.0270(6) -0.0013(6)
  O1 0.0521(6) 0.0580(6) 0.0802(7) -0.0098(5) 0.0355(5) 0.0002(5)
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 C2 . 1.506(2) ?
  C1 H1A . 0.9600 ?
  C1 H1B . 0.9600 ?
  C1 H1C . 0.9600 ?
  C2 C7 . 1.379(2) ?
  C2 C3 . 1.386(2) ?
  C3 C4 . 1.386(2) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.379(2) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.380(2) ?
  C5 C8 . 1.512(2) ?
  C6 C7 . 1.384(2) ?
  C6 H6 . 0.9300 ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.4875(18) yes
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C9 N2 . 1.3004(17) yes
  C9 N3 . 1.3625(17) yes
  C10 O1 . 1.2338(17) ?
  C10 N1 . 1.3390(19) yes
  C10 N3 . 1.3825(16) yes
  C11 N4 . 1.476(2) yes
  C11 C12 . 1.497(2) yes
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 C17 . 1.378(2) ?
  C12 C13 . 1.386(2) ?
  C13 C14 . 1.384(2) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.367(3) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.364(3) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.376(3) ?
  C16 H16 . 0.9300 ?
  C17 H17 . 0.9300 ?
  N1 N2 . 1.3911(17) yes
  N1 H1 . 0.97(2) ?
  N3 N4 . 1.4069(16) yes
  N4 H4A . 0.888(18) ?