#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008435.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_2008435
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  650
_journal_page_last  652
_publ_section_title
;
Methyl
(2S)-2-[(5R)-3,5-diphenyl-4,5-dihydro-1,2,4-oxadiazol-4-yl]-3-phenylpropanoate
;
loop_
_publ_author_name
  'Xu, Jiaxi'
  'Li, Xiaoyu'
  'Wang, Zhemin'
  'Yang, Qingchuan'
  'Yan, Chunhua'
_chemical_name_common  '4,5-dihydro-1,2,4-oxadiazole'
_chemical_formula_sum  'C24 H22 N2 O3'
_chemical_formula_weight  386.44
_chemical_melting_point  .103E-101
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  14.671(4)
_cell_length_b  15.135(2)
_cell_length_c  9.328(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2071.2(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.239
_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
  O1 0.54955(17) 0.31756(12) 0.5438(3) 0.0854(7) Uani d . 1 . . O
  O2 0.61771(15) 0.52926(16) 0.9470(3) 0.0897(7) Uani d . 1 . . O
  O3 0.66479(16) 0.45039(18) 0.7633(3) 0.1019(8) Uani d . 1 . . O
  N1 0.49001(16) 0.44068(12) 0.6493(2) 0.0611(6) Uani d . 1 . . N
  N2 0.54930(19) 0.38824(16) 0.4419(3) 0.0759(7) Uani d . 1 . . N
  C1 0.5050(2) 0.34561(16) 0.6736(4) 0.0674(8) Uani d . 1 . . C
  H1 0.5463 0.3375 0.7551 0.081 Uiso calc R 1 . . H
  C2 0.4197(2) 0.29424(16) 0.6980(3) 0.0635(8) Uani d . 1 . . C
  C3 0.4093(2) 0.24624(17) 0.8229(4) 0.0749(9) Uani d . 1 . . C
  H3 0.4556 0.2462 0.8911 0.090 Uiso calc R 1 . . H
  C4 0.3300(3) 0.1978(2) 0.8476(4) 0.0867(10) Uani d . 1 . . C
  H4 0.3230 0.1663 0.9325 0.104 Uiso calc R 1 . . H
  C5 0.2623(3) 0.1969(2) 0.7460(4) 0.0849(10) Uani d . 1 . . C
  H5 0.2099 0.1636 0.7612 0.102 Uiso calc R 1 . . H
  C6 0.2717(3) 0.2449(2) 0.6218(4) 0.0892(11) Uani d . 1 . . C
  H6 0.2254 0.2449 0.5537 0.107 Uiso calc R 1 . . H
  C7 0.3501(2) 0.29305(19) 0.5990(4) 0.0795(10) Uani d . 1 . . C
  H7 0.3561 0.3255 0.5148 0.095 Uiso calc R 1 . . H
  C8 0.5178(2) 0.45588(18) 0.5091(3) 0.0607(7) Uani d . 1 . . C
  C9 0.5038(2) 0.54075(17) 0.4356(3) 0.0629(7) Uani d . 1 . . C
  C10 0.4271(2) 0.59087(18) 0.4652(4) 0.0686(8) Uani d . 1 . . C
  H10 0.3859 0.5719 0.5344 0.082 Uiso calc R 1 . . H
  C11 0.4117(3) 0.6689(2) 0.3926(4) 0.0867(10) Uani d . 1 . . C
  H11 0.3604 0.7025 0.4138 0.104 Uiso calc R 1 . . H
  C12 0.4718(3) 0.6971(2) 0.2893(5) 0.0982(12) Uani d . 1 . . C
  H12 0.4610 0.7497 0.2405 0.118 Uiso calc R 1 . . H
  C13 0.5469(3) 0.6481(2) 0.2583(4) 0.0997(12) Uani d . 1 . . C
  H13 0.5869 0.6671 0.1874 0.120 Uiso calc R 1 . . H
  C14 0.5648(2) 0.5692(2) 0.3320(4) 0.0821(10) Uani d . 1 . . C
  H14 0.6168 0.5365 0.3116 0.098 Uiso calc R 1 . . H
  C15 0.51024(18) 0.50266(16) 0.7642(3) 0.0562(7) Uani d . 1 . . C
  H15 0.5099 0.5615 0.7204 0.067 Uiso calc R 1 . . H
  C16 0.4353(2) 0.50365(18) 0.8789(3) 0.0657(8) Uani d . 1 . . C
  H16A 0.4224 0.4436 0.9089 0.079 Uiso calc R 1 . . H
  H16B 0.4566 0.5362 0.9620 0.079 Uiso calc R 1 . . H
  C17 0.34902(19) 0.54556(18) 0.8235(3) 0.0629(7) Uani d . 1 . . C
  C18 0.3426(3) 0.63754(19) 0.8116(4) 0.0809(10) Uani d . 1 . . C
  H18 0.3900 0.6729 0.8448 0.097 Uiso calc R 1 . . H
  C19 0.2673(3) 0.6759(2) 0.7513(4) 0.0976(13) Uani d . 1 . . C
  H19 0.2643 0.7371 0.7431 0.117 Uiso calc R 1 . . H
  C20 0.1958(3) 0.6251(3) 0.7029(4) 0.0985(12) Uani d . 1 . . C
  H20 0.1453 0.6514 0.6604 0.118 Uiso calc R 1 . . H
  C21 0.2005(2) 0.5365(3) 0.7180(4) 0.0916(11) Uani d . 1 . . C
  H21 0.1519 0.5018 0.6878 0.110 Uiso calc R 1 . . H
  C22 0.2760(2) 0.4967(2) 0.7774(3) 0.0729(9) Uani d . 1 . . C
  H22 0.2774 0.4355 0.7864 0.087 Uiso calc R 1 . . H
  C23 0.6054(2) 0.48922(18) 0.8226(4) 0.0642(7) Uani d . 1 . . C
  C24 0.7073(2) 0.5228(3) 1.0118(4) 0.1045(13) Uani d . 1 . . C
  H24A 0.7077 0.5543 1.1011 0.157 Uiso calc R 1 . . H
  H24B 0.7518 0.5479 0.9484 0.157 Uiso calc R 1 . . H
  H24C 0.7217 0.4618 1.0289 0.157 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
  O1 0.1056(18) 0.0667(12) 0.0838(17) 0.0188(11) 0.0243(15) -0.0001(11)
  O2 0.0656(14) 0.1412(19) 0.0624(15) 0.0218(13) -0.0104(12) -0.0132(14)
  O3 0.0598(15) 0.1364(19) 0.110(2) 0.0066(14) 0.0162(15) -0.0394(17)
  N1 0.0692(16) 0.0589(12) 0.0551(15) -0.0008(11) 0.0028(12) 0.0012(11)
  N2 0.0873(19) 0.0746(14) 0.0657(17) 0.0102(13) 0.0167(15) -0.0043(14)
  C1 0.078(2) 0.0613(14) 0.0625(19) 0.0098(15) -0.0013(17) 0.0032(13)
  C2 0.072(2) 0.0542(14) 0.064(2) 0.0051(13) -0.0052(16) -0.0018(14)
  C3 0.080(2) 0.0691(16) 0.075(2) 0.0061(16) -0.0065(19) 0.0105(17)
  C4 0.096(3) 0.0744(18) 0.090(3) 0.0043(19) 0.006(2) 0.0160(18)
  C5 0.082(3) 0.0682(18) 0.104(3) 0.0009(16) 0.007(2) -0.002(2)
  C6 0.096(3) 0.0753(19) 0.097(3) 0.0013(19) -0.023(2) 0.000(2)
  C7 0.093(3) 0.0718(18) 0.073(2) -0.0061(19) -0.012(2) 0.0065(16)
  C8 0.0585(17) 0.0707(15) 0.0530(17) 0.0020(14) 0.0036(14) -0.0037(13)
  C9 0.069(2) 0.0721(15) 0.0478(16) -0.0036(15) -0.0060(16) 0.0045(13)
  C10 0.064(2) 0.0776(19) 0.064(2) 0.0042(15) -0.0047(15) 0.0024(15)
  C11 0.089(3) 0.090(2) 0.081(3) 0.0131(18) -0.004(2) 0.0213(18)
  C12 0.109(3) 0.094(2) 0.091(3) 0.012(2) -0.014(3) 0.022(2)
  C13 0.116(3) 0.107(3) 0.076(3) -0.012(2) 0.016(2) 0.031(2)
  C14 0.083(2) 0.098(2) 0.065(2) 0.0071(18) 0.0149(19) 0.0096(18)
  C15 0.0568(18) 0.0619(14) 0.0499(16) -0.0012(13) 0.0047(14) -0.0042(12)
  C16 0.0634(19) 0.0792(18) 0.0545(18) -0.0032(15) 0.0087(15) -0.0059(14)
  C17 0.0565(19) 0.0791(16) 0.0532(18) -0.0025(14) 0.0078(15) -0.0065(15)
  C18 0.079(2) 0.0729(19) 0.091(3) 0.0006(17) 0.019(2) -0.0119(17)
  C19 0.098(3) 0.084(2) 0.111(3) 0.030(2) 0.023(3) 0.005(2)
  C20 0.075(3) 0.131(3) 0.090(3) 0.024(2) 0.001(2) 0.004(2)
  C21 0.067(3) 0.124(3) 0.083(3) -0.006(2) -0.0008(19) -0.010(2)
  C22 0.066(2) 0.0840(18) 0.069(2) -0.0082(18) 0.0022(17) -0.0014(17)
  C23 0.060(2) 0.0747(16) 0.0583(19) 0.0028(14) 0.0103(17) 0.0036(15)
  C24 0.071(2) 0.163(4) 0.080(3) 0.018(2) -0.020(2) 0.003(2)
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
  O1 N2 . 1.431(3) yes
  O1 C1 . 1.439(4) yes
  O2 C23 . 1.321(4) yes
  O2 C24 . 1.450(4) yes
  O3 C23 . 1.187(3) yes
  N1 C8 . 1.389(4) yes
  N1 C15 . 1.455(3) yes
  N1 C1 . 1.473(3) yes
  N2 C8 . 1.287(3) yes
  C1 C2 . 1.491(4) yes
  C2 C7 . 1.378(4) no
  C2 C3 . 1.381(5) no
  C3 C4 . 1.394(4) no
  C4 C5 . 1.373(5) no
  C5 C6 . 1.374(5) no
  C6 C7 . 1.378(5) no
  C8 C9 . 1.470(4) yes
  C9 C10 . 1.385(4) no
  C9 C14 . 1.386(4) no
  C10 C11 . 1.380(4) no
  C11 C12 . 1.374(5) no
  C12 C13 . 1.360(5) no
  C13 C14 . 1.402(5) no
  C15 C23 . 1.513(4) yes
  C15 C16 . 1.535(4) yes
  C16 C17 . 1.507(4) yes
  C17 C22 . 1.371(4) no
  C17 C18 . 1.400(4) no
  C18 C19 . 1.370(5) no
  C19 C20 . 1.376(5) no
  C20 C21 . 1.350(5) no
  C21 C22 . 1.377(5) no