#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012755.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_2012755
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o353
_journal_page_last  o354
_publ_section_title
;
N-tert-Butoxycarbonyl-N-methyl-(O-benzyl)-L-tyrosine
;
loop_
_publ_author_name
  'Jankowska, El\.zbieta'
  'Gilski, Miros\/law'
  'Jask\'olski, Mariusz'
  'Grzonka, Zbigniew'
  '\/Lankiewicz, Leszek'
_chemical_formula_moiety  'C22 H27 N O5'
_chemical_formula_sum  'C22 H27 N O5'
_chemical_formula_iupac  'C22 H27 N O5'
_chemical_formula_weight  385.45
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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  9.346(2)
_cell_length_b  11.413(2)
_cell_length_c  19.493(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2079.2(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.231
_diffrn_ambient_temperature  100(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 0.4823(3) 0.0363(2) 0.80810(13) 0.0188(5) Uani d . 1 . . C
  C2 0.4612(3) 0.1673(2) 0.82199(13) 0.0166(5) Uani d . 1 . . C
  H2 0.5026 0.2109 0.7835 0.020 Uiso d R 1 . . H
  C3 0.5429(3) 0.2009(2) 0.88737(14) 0.0200(6) Uani d . 1 . . C
  H3A 0.6439 0.1853 0.8803 0.024 Uiso d R 1 . . H
  H3B 0.5104 0.1512 0.9246 0.024 Uiso d R 1 . . H
  C4 0.5248(3) 0.3281(2) 0.90884(13) 0.0174(5) Uani d . 1 . . C
  C5 0.5415(3) 0.4196(2) 0.86279(14) 0.0194(5) Uani d . 1 . . C
  H5 0.5590 0.4029 0.8168 0.023 Uiso d R 1 . . H
  C6 0.5328(3) 0.5370(2) 0.88385(14) 0.0204(6) Uani d . 1 . . C
  H6 0.5424 0.5974 0.8522 0.024 Uiso d R 1 . . H
  C7 0.5089(3) 0.5615(2) 0.95287(13) 0.0165(5) Uani d . 1 . . C
  C8 0.4907(3) 0.4705(2) 0.99939(13) 0.0188(5) Uani d . 1 . . C
  H8 0.4733 0.4869 1.0454 0.023 Uiso d R 1 . . H
  C9 0.4980(3) 0.3555(2) 0.97697(13) 0.0196(5) Uani d . 1 . . C
  H9 0.4847 0.2952 1.0084 0.024 Uiso d R 1 . . H
  C10 0.5179(3) 0.7707(2) 0.93510(13) 0.0213(5) Uani d . 1 . . C
  H10A 0.6080 0.7664 0.9105 0.026 Uiso d R 1 . . H
  H10B 0.4405 0.7732 0.9020 0.026 Uiso d R 1 . . H
  C11 0.5141(3) 0.8770(2) 0.98061(13) 0.0195(5) Uani d . 1 . . C
  C12 0.3840(3) 0.9273(2) 0.99931(15) 0.0214(5) Uani d . 1 . . C
  H12 0.2992 0.8981 0.9811 0.026 Uiso d R 1 . . H
  C13 0.3811(3) 1.0210(2) 1.04485(15) 0.0224(6) Uani d . 1 . . C
  H13 0.2940 1.0546 1.0570 0.027 Uiso d R 1 . . H
  C14 0.5075(3) 1.0641(2) 1.07221(13) 0.0216(5) Uani d . 1 . . C
  H14 0.5051 1.1266 1.1028 0.026 Uiso d R 1 . . H
  C15 0.6366(3) 1.0143(2) 1.05368(15) 0.0243(6) Uani d . 1 . . C
  H15 0.7215 1.0435 1.0718 0.029 Uiso d R 1 . . H
  C16 0.6402(3) 0.9211(2) 1.00808(15) 0.0236(6) Uani d . 1 . . C
  H16 0.7274 0.8876 0.9961 0.028 Uiso d R 1 . . H
  C17 0.2292(3) 0.1548(2) 0.88562(13) 0.0198(5) Uani d . 1 . . C
  H17A 0.2939 0.1197 0.9179 0.024 Uiso d R 1 . . H
  H17B 0.1593 0.0980 0.8716 0.024 Uiso d R 1 . . H
  H17C 0.1819 0.2202 0.9067 0.024 Uiso d R 1 . . H
  C18 0.2456(3) 0.2483(2) 0.77139(13) 0.0165(5) Uani d . 1 . . C
  C19 0.0050(3) 0.3014(2) 0.72621(13) 0.0210(5) Uani d . 1 . . C
  C20 0.0290(4) 0.2414(3) 0.65794(15) 0.0342(7) Uani d . 1 . . C
  H20A 0.0162 0.1584 0.6633 0.041 Uiso d R 1 . . H
  H20B -0.0383 0.2706 0.6249 0.041 Uiso d R 1 . . H
  H20C 0.1246 0.2570 0.6423 0.041 Uiso d R 1 . . H
  C21 -0.1406(3) 0.2701(3) 0.75539(16) 0.0302(7) Uani d . 1 . . C
  H21A -0.1500 0.1864 0.7571 0.036 Uiso d R 1 . . H
  H21B -0.1496 0.3017 0.8008 0.036 Uiso d R 1 . . H
  H21C -0.2143 0.3021 0.7266 0.036 Uiso d R 1 . . H
  C22 0.0229(4) 0.4334(2) 0.72242(18) 0.0329(7) Uani d . 1 . . C
  H22A 0.0064 0.4665 0.7670 0.040 Uiso d R 1 . . H
  H22B 0.1184 0.4517 0.7078 0.040 Uiso d R 1 . . H
  H22C -0.0445 0.4656 0.6904 0.040 Uiso d R 1 . . H
  O2 0.3872(2) -0.03413(17) 0.80441(11) 0.0266(5) Uani d . 1 . . O
  O1 0.6198(2) 0.01092(18) 0.80018(12) 0.0286(5) Uani d . 1 . . O
  H1 0.630(4) -0.061(3) 0.7952(18) 0.036(10) Uiso d . 1 . . H
  O3 0.3122(2) 0.28603(15) 0.72172(9) 0.0207(4) Uani d . 1 . . O
  O5 0.5022(2) 0.67162(15) 0.98023(9) 0.0206(4) Uani d . 1 . . O
  O4 0.1034(2) 0.25426(17) 0.77968(9) 0.0212(4) Uani d . 1 . . O
  N1 0.3088(2) 0.19508(18) 0.82567(11) 0.0169(4) Uani d . 1 . . N
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 0.0185(13) 0.0213(12) 0.0167(11) 0.0002(11) 0.0010(10) -0.0045(10)
  C2 0.0136(12) 0.0158(11) 0.0205(12) 0.0000(10) 0.0012(10) -0.0027(10)
  C3 0.0215(14) 0.0158(12) 0.0227(13) 0.0018(10) -0.0023(11) -0.0043(10)
  C4 0.0163(13) 0.0141(11) 0.0216(12) 0.0011(10) -0.0036(10) -0.0011(10)
  C5 0.0236(14) 0.0173(12) 0.0174(12) -0.0009(10) 0.0002(10) -0.0007(10)
  C6 0.0245(14) 0.0174(12) 0.0193(12) 0.0006(11) -0.0010(11) 0.0031(10)
  C7 0.0159(12) 0.0140(10) 0.0194(11) -0.0001(10) -0.0002(10) -0.0026(9)
  C8 0.0193(12) 0.0207(11) 0.0163(11) 0.0000(11) -0.0022(11) -0.0005(10)
  C9 0.0203(13) 0.0171(11) 0.0214(12) 0.0003(11) -0.0024(11) 0.0026(10)
  C10 0.0315(15) 0.0148(11) 0.0176(11) 0.0007(11) 0.0015(11) -0.0001(10)
  C11 0.0240(14) 0.0141(11) 0.0204(12) -0.0002(11) 0.0022(11) 0.0006(10)
  C12 0.0192(13) 0.0205(12) 0.0245(13) -0.0010(11) -0.0044(12) 0.0015(11)
  C13 0.0218(14) 0.0185(12) 0.0270(14) 0.0031(11) 0.0040(12) 0.0022(11)
  C14 0.0312(15) 0.0137(11) 0.0198(12) -0.0013(11) 0.0023(12) -0.0019(10)
  C15 0.0229(15) 0.0221(13) 0.0280(15) -0.0042(11) -0.0019(12) -0.0018(12)
  C16 0.0210(14) 0.0214(13) 0.0284(15) 0.0001(11) 0.0032(12) -0.0003(12)
  C17 0.0202(13) 0.0225(13) 0.0168(11) 0.0025(11) 0.0014(10) 0.0038(11)
  C18 0.0194(12) 0.0132(11) 0.0169(11) 0.0000(10) 0.0003(10) -0.0037(10)
  C19 0.0236(13) 0.0209(12) 0.0187(11) 0.0023(11) -0.0057(12) 0.0032(10)
  C20 0.0400(18) 0.0374(16) 0.0252(14) -0.0006(15) -0.0076(13) -0.0045(13)
  C21 0.0259(16) 0.0288(15) 0.0358(16) 0.0045(13) -0.0023(13) 0.0044(13)
  C22 0.0334(17) 0.0208(13) 0.0446(18) 0.0032(13) -0.0052(15) 0.0048(14)
  O2 0.0240(10) 0.0226(10) 0.0331(11) -0.0063(8) 0.0035(9) -0.0075(9)
  O1 0.0208(10) 0.0196(10) 0.0455(13) 0.0031(8) 0.0024(9) -0.0118(10)
  O3 0.0242(10) 0.0178(9) 0.0200(9) -0.0012(8) 0.0028(8) 0.0036(8)
  O5 0.0296(10) 0.0142(8) 0.0182(8) -0.0004(8) 0.0027(9) -0.0014(7)
  O4 0.0178(9) 0.0264(10) 0.0195(9) 0.0035(8) -0.0006(8) 0.0049(8)
  N1 0.0146(10) 0.0194(10) 0.0167(10) 0.0001(8) 0.0016(8) 0.0012(9)
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 O2 . 1.201(3) y
  C1 O1 . 1.327(3) y
  C1 C2 . 1.531(3) y
  C2 N1 . 1.462(3) y
  C2 C3 . 1.534(4) y
  C2 H2 . 0.9800 ?
  C3 C4 . 1.520(3) y
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C5 . 1.386(4) no
  C4 C9 . 1.387(4) no
  C5 C6 . 1.403(4) no
  C5 H5 . 0.9302 ?
  C6 C7 . 1.392(3) no
  C6 H6 . 0.9300 ?
  C7 O5 . 1.367(3) y
  C7 C8 . 1.389(4) no
  C8 C9 . 1.385(4) no
  C8 H8 . 0.9300 ?
  C9 H9 . 0.93 ?
  C10 O5 . 1.440(3) y
  C10 C11 . 1.504(3) y
  C10 H10A . 0.9701 ?
  C10 H10B . 0.9700 ?
  C11 C16 . 1.389(4) no
  C11 C12 . 1.393(4) no
  C12 C13 . 1.390(4) no
  C12 H12 . 0.9300 ?
  C13 C14 . 1.386(4) no
  C13 H13 . 0.9300 ?
  C14 C15 . 1.383(4) no
  C14 H14 . 0.9300 ?
  C15 C16 . 1.386(4) no
  C15 H15 . 0.9300 ?
  C16 H16 . 0.9300 ?
  C17 N1 . 1.459(3) y
  C17 H17A . 0.9598 ?
  C17 H17B . 0.9600 ?
  C17 H17C . 0.9601 ?
  C18 O3 . 1.229(3) y
  C18 O4 . 1.340(3) y
  C18 N1 . 1.356(3) y
  C19 O4 . 1.491(3) y
  C19 C20 . 1.514(4) y
  C19 C21 . 1.517(4) y
  C19 C22 . 1.518(4) y
  C20 H20A . 0.9600 ?
  C20 H20B . 0.9600 ?
  C20 H20C . 0.9600 ?
  C21 H21A . 0.9600 ?
  C21 H21B . 0.9599 ?
  C21 H21C . 0.9601 ?
  C22 H22A . 0.9599 ?
  C22 H22B . 0.9600 ?
  C22 H22C . 0.9600 ?
  O1 H1 . 0.83(4) ?