#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/83/2008308.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_2008308
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  410
_journal_page_last  411
_publ_section_title
;
1,4-Diformyl-t-5-methyl-r-2,t-3-diphenylpiperazine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Laavanya. P'
  'Panchanatheswaran. K'
  'Murugadoss. R'
  'Jeyaraman. R'
_chemical_formula_moiety  'C19 H20 N2 O2'
_chemical_formula_sum  'C19 H20 N2 O2'
_chemical_formula_weight  308.37
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  12.355(3)
_cell_length_b  11.645(3)
_cell_length_c  12.750(3)
_cell_angle_alpha  90.00
_cell_angle_beta  117.407(16)
_cell_angle_gamma  90.00
_cell_volume  1628.5(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.258
_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
  N4 0.66874(15) 0.56348(15) 0.23883(14) 0.0474(5) Uani d . 1 . . N
  C3 0.59273(17) 0.63564(17) 0.13723(17) 0.0440(5) Uani d . 1 . . C
  H3 0.5389 0.5841 0.0738 0.071(2) Uiso calc R 1 . . H
  C16 0.66733(18) 0.70274(17) 0.09047(17) 0.0450(5) Uani d . 1 . . C
  O2 0.62820(16) 0.39832(14) 0.13242(15) 0.0649(5) Uani d . 1 . . O
  N1 0.58374(16) 0.76717(15) 0.28458(16) 0.0490(5) Uani d . 1 . . N
  C5 0.74201(19) 0.62279(19) 0.35071(19) 0.0534(6) Uani d . 1 . . C
  H5A 0.8018 0.6711 0.3428 0.071(2) Uiso calc R 1 . . H
  H5B 0.7855 0.5666 0.4120 0.071(2) Uiso calc R 1 . . H
  C6 0.6628(2) 0.69610(19) 0.38653(19) 0.0544(6) Uani d . 1 . . C
  H6 0.7173 0.7484 0.4486 0.071(2) Uiso calc R 1 . . H
  C17 0.6104(2) 0.7823(2) 0.00014(19) 0.0524(5) Uani d . 1 . . C
  H17 0.5273 0.7956 -0.0291 0.071(2) Uiso calc R 1 . . H
  O1 0.51810(19) 0.94770(15) 0.2174(2) 0.0814(6) Uani d . 1 . . O
  C2 0.51085(18) 0.71148(17) 0.16975(18) 0.0457(5) Uani d . 1 . . C
  H2 0.4801 0.7730 0.1108 0.071(2) Uiso calc R 1 . . H
  C8 0.6800(2) 0.45031(19) 0.2255(2) 0.0534(6) Uani d . 1 . . C
  C10 0.39901(18) 0.65223(19) 0.16688(17) 0.0488(5) Uani d . 1 . . C
  C7 0.5798(2) 0.8818(2) 0.2957(2) 0.0611(6) Uani d . 1 . . C
  C18 0.6740(2) 0.8417(2) -0.0470(2) 0.0602(6) Uani d . 1 . . C
  H18 0.6339 0.8949 -0.1070 0.071(2) Uiso calc R 1 . . H
  C19 0.7972(2) 0.8225(2) -0.0054(2) 0.0619(6) Uani d . 1 . . C
  H19 0.8408 0.8631 -0.0363 0.071(2) Uiso calc R 1 . . H
  C20 0.8546(2) 0.7425(2) 0.0824(2) 0.0640(7) Uani d . 1 . . C
  H20 0.9374 0.7286 0.1104 0.071(2) Uiso calc R 1 . . H
  C11 0.3210(2) 0.7186(2) 0.1926(2) 0.0576(6) Uani d . 1 . . C
  H11 0.3386 0.7958 0.2110 0.071(2) Uiso calc R 1 . . H
  C21 0.79047(19) 0.68220(19) 0.1296(2) 0.0535(6) Uani d . 1 . . C
  H21 0.8304 0.6276 0.1880 0.071(2) Uiso calc R 1 . . H
  C9 0.5938(3) 0.6273(2) 0.4375(2) 0.0674(7) Uani d . 1 . . C
  H9A 0.5389 0.6769 0.4501 0.095(6) Uiso calc R 1 . . H
  H9B 0.6505 0.5938 0.5113 0.095(6) Uiso calc R 1 . . H
  H9C 0.5482 0.5674 0.3833 0.095(6) Uiso calc R 1 . . H
  C12 0.2186(2) 0.6723(3) 0.1915(2) 0.0714(8) Uani d . 1 . . C
  H12 0.1672 0.7184 0.2085 0.071(2) Uiso calc R 1 . . H
  C15 0.3705(2) 0.5376(2) 0.1393(2) 0.0617(6) Uani d . 1 . . C
  H15 0.4210 0.4916 0.1209 0.071(2) Uiso calc R 1 . . H
  C13 0.1911(3) 0.5581(3) 0.1654(3) 0.0821(9) Uani d . 1 . . C
  H13 0.1220 0.5264 0.1656 0.071(2) Uiso calc R 1 . . H
  C14 0.2673(3) 0.4911(3) 0.1390(3) 0.0792(8) Uani d . 1 . . C
  H14 0.2491 0.4139 0.1208 0.071(2) Uiso calc R 1 . . H
  H8 0.7350 0.4139 0.3095 0.061 Uiso d . 1 . . H
  H7 0.6300 0.9079 0.3872 0.063 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
  N4 0.0470(9) 0.0404(9) 0.0424(9) 0.0027(7) 0.0101(7) 0.0015(7)
  C3 0.0412(10) 0.0404(10) 0.0388(10) 0.0004(7) 0.0086(8) -0.0004(7)
  C16 0.0434(10) 0.0413(10) 0.0436(11) -0.0002(7) 0.0144(8) -0.0036(8)
  O2 0.0713(11) 0.0455(9) 0.0625(11) 0.0032(7) 0.0175(8) -0.0071(7)
  N1 0.0478(9) 0.0434(9) 0.0478(10) -0.0024(7) 0.0152(8) -0.0068(7)
  C5 0.0478(11) 0.0516(12) 0.0444(11) 0.0004(9) 0.0071(9) -0.0005(9)
  C6 0.0539(12) 0.0517(12) 0.0436(11) -0.0042(9) 0.0105(9) -0.0062(9)
  C17 0.0487(11) 0.0543(12) 0.0472(12) 0.0032(9) 0.0160(9) 0.0030(9)
  O1 0.0814(13) 0.0468(10) 0.1003(15) 0.0119(9) 0.0282(11) 0.0012(9)
  C2 0.0441(10) 0.0425(10) 0.0421(10) 0.0024(8) 0.0126(8) 0.0010(8)
  C8 0.0546(12) 0.0439(11) 0.0546(12) 0.0046(9) 0.0191(10) 0.0022(9)
  C10 0.0429(10) 0.0560(12) 0.0378(10) -0.0013(8) 0.0103(8) 0.0014(8)
  C7 0.0568(13) 0.0467(12) 0.0761(16) -0.0019(10) 0.0274(12) -0.0121(11)
  C18 0.0688(14) 0.0557(13) 0.0559(13) 0.0027(11) 0.0285(11) 0.0054(10)
  C19 0.0643(14) 0.0592(14) 0.0695(15) -0.0076(11) 0.0370(12) -0.0018(11)
  C20 0.0489(12) 0.0677(15) 0.0749(17) 0.0003(10) 0.0281(12) -0.0038(12)
  C11 0.0466(11) 0.0682(14) 0.0505(12) 0.0035(10) 0.0160(9) 0.0020(10)
  C21 0.0481(11) 0.0481(11) 0.0570(13) 0.0049(9) 0.0180(9) 0.0012(9)
  C9 0.0742(16) 0.0721(16) 0.0502(13) -0.0038(12) 0.0236(12) -0.0006(11)
  C12 0.0506(13) 0.102(2) 0.0603(14) -0.0019(13) 0.0240(11) 0.0028(14)
  C15 0.0566(13) 0.0647(14) 0.0624(14) -0.0133(11) 0.0263(11) -0.0082(11)
  C13 0.0600(15) 0.116(3) 0.0704(17) -0.0269(16) 0.0303(13) -0.0037(17)
  C14 0.0741(17) 0.0812(18) 0.083(2) -0.0293(15) 0.0363(16) -0.0140(15)
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
  N4 C8 . 1.344(3) yes
  N4 C5 . 1.464(3) yes
  N4 C3 . 1.465(2) yes
  C3 C16 . 1.524(3) ?
  C3 C2 . 1.537(3) ?
  C3 H3 . 0.9800 ?
  C16 C21 . 1.386(3) ?
  C16 C17 . 1.390(3) ?
  O2 C8 . 1.219(3) yes
  N1 C7 . 1.345(3) yes
  N1 C6 . 1.470(3) yes
  N1 C2 . 1.470(3) yes
  C5 C6 . 1.519(3) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 C9 . 1.518(4) ?
  C6 H6 . 0.9800 ?
  C17 C18 . 1.376(3) ?
  C17 H17 . 0.9300 ?
  O1 C7 . 1.211(3) yes
  C2 C10 . 1.530(3) yes
  C2 H2 . 0.9800 ?
  C8 H8 . 1.058(2) ?
  C10 C15 . 1.384(3) ?
  C10 C11 . 1.387(3) ?
  C7 H7 . 1.082(3) ?
  C18 C19 . 1.380(4) ?
  C18 H18 . 0.9300 ?
  C19 C20 . 1.376(4) ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.386(3) ?
  C20 H20 . 0.9300 ?
  C11 C12 . 1.370(3) ?
  C11 H11 . 0.9300 ?
  C21 H21 . 0.9300 ?
  C9 H9A . 0.9600 ?
  C9 H9B . 0.9600 ?
  C9 H9C . 0.9600 ?
  C12 C13 . 1.375(5) ?
  C12 H12 . 0.9300 ?
  C15 C14 . 1.384(3) ?
  C15 H15 . 0.9300 ?
  C13 C14 . 1.378(5) ?
  C13 H13 . 0.9300 ?
  C14 H14 . 0.9300 ?
_cod_database_code 2008308