#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200622.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_2200622
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1123
_journal_page_last  o1125
_publ_section_title
;
(2S*,3R*,4S*,5R*)-3-(S*-1-Benzyloxyethyl)-4-methyl-4-nitro-5-phenylproline
methyl ester
;
loop_
_publ_author_name
  'Linden, Anthony'
  'Ayerbe, Mirari'
  'Arrieta, Ana'
  'Zubia, Aizpea'
  'Vivanco, Silvia'
  'Erquicia, Edurne'
  'Aldaba, Eneko'
  "Coss\'io, Fernando P."
  'Lecea, Bego\~na'
_chemical_formula_moiety  'C22 H26 N2 O5'
_chemical_formula_sum  'C22 H26 N2 O5'
_chemical_formula_iupac  'C22 H26 N2 O5'
_chemical_formula_weight  398.45
_chemical_melting_point  454
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  9.245(2)
_cell_length_b  8.4082(17)
_cell_length_c  26.6330(15)
_cell_angle_alpha  90.00
_cell_angle_beta  94.802(11)
_cell_angle_gamma  90.00
_cell_volume  2063.1(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  173.0(10)
_exptl_crystal_density_diffrn  1.283
_diffrn_ambient_temperature  173.0(10)
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  .61730(17)  .9198(2)  .07951(7)  .0597(5) Uani d . 1 . . O
  O2  .7218(2) 1.0383(2)  .14481(7)  .0721(5) Uani d . 1 . . O
  O6  .80889(18)  .4743(2)  .00001(5)  .0576(5) Uani d . 1 . . O
  O7  .65473(18)  .3568(2)  .04833(5)  .0572(4) Uani d . 1 . . O
  O10  .59975(15)  .68719(16)  .18720(4)  .0383(3) Uani d . 1 . . O
  N1  .95987(18)  .6213(2)  .08183(6)  .0397(4) Uani d . 1 . . N
  H1 1.008(2)  .591(3)  .0549(9)  .053(7) Uiso d . 1 . . H
  N2  .7077(2)  .9252(2)  .11587(7)  .0472(5) Uani d . 1 . . N
  C2  .8363(2)  .5196(2)  .09011(7)  .0378(5) Uani d . 1 . . C
  H2  .8698  .4299  .1129  .045 Uiso calc R 1 . . H
  C3  .7304(2)  .6274(2)  .11770(7)  .0345(4) Uani d . 1 . . C
  H3  .6410  .6444  .0945  .041 Uiso calc R 1 . . H
  C4  .8129(2)  .7876(2)  .12326(7)  .0368(4) Uani d . 1 . . C
  C5  .9054(2)  .7839(2)  .07735(7)  .0357(4) Uani d . 1 . . C
  H5  .8390  .7926  .0458  .043 Uiso calc R 1 . . H
  C6  .7655(2)  .4513(2)  .04074(7)  .0393(5) Uani d . 1 . . C
  C8  .5836(3)  .2781(3)  .00460(9)  .0622(7) Uani d . 1 . . C
  H81  .5491  .3579  -.0204  .093 Uiso calc R 1 . . H
  H82  .5011  .2162  .0147  .093 Uiso calc R 1 . . H
  H83  .6527  .2069  -.0101  .093 Uiso calc R 1 . . H
  C9  .6837(2)  .5613(2)  .16744(7)  .0418(5) Uani d . 1 . . C
  H9  .7717  .5408  .1910  .050 Uiso calc R 1 . . H
  C11  .5888(3)  .6765(3)  .24016(7)  .0466(5) Uani d . 1 . . C
  H111  .6864  .6868  .2582  .056 Uiso calc R 1 . . H
  H112  .5487  .5714  .2485  .056 Uiso calc R 1 . . H
  C12  .4914(2)  .8065(2)  .25670(7)  .0372(4) Uani d . 1 . . C
  C13  .4452(3)  .9301(3)  .22514(8)  .0530(6) Uani d . 1 . . C
  H13  .4788  .9370  .1925  .064 Uiso calc R 1 . . H
  C14  .3502(3) 1.0442(3)  .24071(9)  .0617(7) Uani d . 1 . . C
  H14  .3189 1.1284  .2186  .074 Uiso calc R 1 . . H
  C15  .3009(3) 1.0360(3)  .28824(9)  .0529(6) Uani d . 1 . . C
  H15  .2344 1.1129  .2986  .063 Uiso calc R 1 . . H
  C16  .3491(2)  .9151(3)  .32042(8)  .0456(5) Uani d . 1 . . C
  H16  .3176  .9101  .3534  .055 Uiso calc R 1 . . H
  C17  .4431(2)  .8014(2)  .30466(7)  .0390(5) Uani d . 1 . . C
  H17  .4753  .7183  .3270  .047 Uiso calc R 1 . . H
  C18  .5942(3)  .4103(3)  .16107(9)  .0620(7) Uani d . 1 . . C
  H181  .5632  .3776  .1938  .093 Uiso calc R 1 . . H
  H182  .6529  .3258  .1476  .093 Uiso calc R 1 . . H
  H183  .5086  .4301  .1376  .093 Uiso calc R 1 . . H
  C19  .9070(2)  .8094(3)  .17272(7)  .0505(6) Uani d . 1 . . C
  H191  .9637  .9075  .1712  .076 Uiso calc R 1 . . H
  H192  .9729  .7185  .1780  .076 Uiso calc R 1 . . H
  H193  .8447  .8160  .2007  .076 Uiso calc R 1 . . H
  C20 1.0205(2)  .9107(3)  .07653(7)  .0389(5) Uani d . 1 . . C
  C21 1.1639(2)  .8830(3)  .09425(8)  .0527(6) Uani d . 1 . . C
  H21 1.1927  .7816  .1073  .063 Uiso calc R 1 . . H
  C22 1.2667(3) 1.0073(4)  .09275(9)  .0648(8) Uani d . 1 . . C
  H22 1.3649  .9891  .1048  .078 Uiso calc R 1 . . H
  C23 1.2256(3) 1.1538(4)  .07398(9)  .0617(7) Uani d . 1 . . C
  H23 1.2957 1.2361  .0730  .074 Uiso calc R 1 . . H
  C24 1.0837(3) 1.1827(3)  .05655(9)  .0564(6) Uani d . 1 . . C
  H24 1.0554 1.2848  .0440  .068 Uiso calc R 1 . . H
  C25  .9824(2) 1.0613(3)  .05753(8)  .0453(5) Uani d . 1 . . C
  H25  .8848 1.0809  .0450  .054 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  .0434(9)  .0550(10)  .0800(12)  .0131(8)  .0009(8)  .0142(9)
  O2  .1003(14)  .0404(9)  .0794(12)  .0098(9)  .0309(11)  -.0150(9)
  O6  .0690(11)  .0699(11)  .0353(8)  -.0160(9)  .0124(7)  -.0108(7)
  O7  .0670(10)  .0668(11)  .0397(8)  -.0202(9)  .0149(7)  -.0151(8)
  O10  .0506(8)  .0380(8)  .0277(6)  .0101(6)  .0112(6)  .0010(6)
  N1  .0416(9)  .0425(10)  .0359(9)  .0082(8)  .0091(7)  -.0085(8)
  N2  .0476(11)  .0389(10)  .0577(12)  .0060(9)  .0201(9)  -.0013(9)
  C2  .0453(12)  .0386(11)  .0301(10)  .0079(9)  .0061(8)  -.0043(8)
  C3  .0423(11)  .0327(10)  .0289(9)  .0062(9)  .0062(8)  -.0031(8)
  C4  .0388(10)  .0378(11)  .0345(10)  .0060(9)  .0077(8)  -.0065(8)
  C5  .0337(10)  .0422(11)  .0314(9)  .0046(9)  .0035(8)  -.0049(8)
  C6  .0461(11)  .0378(11)  .0349(10)  .0063(9)  .0084(9)  -.0064(8)
  C8  .0658(16)  .0678(17)  .0539(14)  -.0180(14)  .0102(12)  -.0206(13)
  C9  .0551(12)  .0379(11)  .0337(10)  .0132(10)  .0112(9)  -.0006(8)
  C11  .0606(13)  .0521(13)  .0283(10)  .0170(11)  .0103(9)  .0044(9)
  C12  .0408(11)  .0388(11)  .0325(9)  .0050(9)  .0060(8)  -.0007(8)
  C13  .0650(15)  .0590(14)  .0369(11)  .0220(12)  .0158(10)  .0091(10)
  C14  .0743(17)  .0571(15)  .0544(14)  .0285(13)  .0087(12)  .0093(12)
  C15  .0532(13)  .0499(14)  .0564(14)  .0149(11)  .0098(11)  -.0116(11)
  C16  .0480(12)  .0511(13)  .0394(11)  .0000(11)  .0142(9)  -.0089(10)
  C17  .0450(11)  .0402(11)  .0323(9)  -.0001(9)  .0062(8)  -.0018(9)
  C18  .097(2)  .0396(13)  .0540(14)  -.0008(13)  .0354(14)  -.0007(11)
  C19  .0539(13)  .0635(15)  .0344(10)  .0000(12)  .0067(9)  -.0123(10)
  C20  .0368(10)  .0506(13)  .0303(9)  -.0016(9)  .0082(8)  -.0114(9)
  C21  .0392(12)  .0730(16)  .0462(12)  .0030(12)  .0061(9)  -.0090(12)
  C22  .0342(12)  .109(2)  .0514(14)  -.0076(14)  .0067(10)  -.0191(15)
  C23  .0632(16)  .0756(19)  .0500(14)  -.0236(14)  .0257(12)  -.0221(13)
  C24  .0644(16)  .0588(15)  .0490(13)  -.0124(13)  .0236(11)  -.0137(11)
  C25  .0472(12)  .0476(13)  .0423(11)  -.0032(10)  .0108(9)  -.0063(10)
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 . 1.226(2) ?
  O2 N2 . 1.225(2) ?
  O6 C6 . 1.203(2) ?
  O7 C6 . 1.325(3) ?
  O7 C8 . 1.449(3) ?
  O10 C11 . 1.425(2) ?
  O10 C9 . 1.438(2) ?
  N1 C5 . 1.458(3) yes
  N1 C2 . 1.459(3) yes
  N1 H1 .  .91(2) ?
  N2 C4 . 1.513(3) yes
  C2 C6 . 1.531(3) ?
  C2 C3 . 1.563(2) yes
  C2 H2 . 1.000 ?
  C3 C9 . 1.531(3) ?
  C3 C4 . 1.549(3) yes
  C3 H3 . 1.000 ?
  C4 C19 . 1.527(3) ?
  C4 C5 . 1.550(2) yes
  C5 C20 . 1.508(3) ?
  C5 H5 . 1.000 ?
  C8 H81 .  .980 ?
  C8 H82 .  .980 ?
  C8 H83 .  .980 ?
  C9 C18 . 1.518(3) ?
  C9 H9 . 1.000 ?
  C11 C12 . 1.506(3) ?
  C11 H111 .  .990 ?
  C11 H112 .  .990 ?
  C12 C13 . 1.382(3) ?
  C12 C17 . 1.388(3) ?
  C13 C14 . 1.387(3) ?
  C13 H13 .  .950 ?
  C14 C15 . 1.382(3) ?
  C14 H14 .  .950 ?
  C15 C16 . 1.379(3) ?
  C15 H15 .  .950 ?
  C16 C17 . 1.381(3) ?
  C16 H16 .  .950 ?
  C17 H17 .  .950 ?
  C18 H181 .  .980 ?
  C18 H182 .  .980 ?
  C18 H183 .  .980 ?
  C19 H191 .  .980 ?
  C19 H192 .  .980 ?
  C19 H193 .  .980 ?
  C20 C21 . 1.389(3) ?
  C20 C25 . 1.398(3) ?
  C21 C22 . 1.415(4) ?
  C21 H21 .  .950 ?
  C22 C23 . 1.371(4) ?
  C22 H22 .  .950 ?
  C23 C24 . 1.376(4) ?
  C23 H23 .  .950 ?
  C24 C25 . 1.387(3) ?
  C24 H24 .  .950 ?
  C25 H25 .  .950 ?