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#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001124
loop_
_publ_author_name
'Gikas, M.'
'Agelis, G.'
'Matsoukas, J.'
'Moore, G. J.'
'Dupont, L.'
'Englebert, S.'
_publ_section_title
;
 Structure of
 N-tert-butoxycarbonyl-<small>L</small>-phenylalanine
 benzyl ester
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              216
_journal_page_last               217
_journal_paper_doi               10.1107/S0108270191007771
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C21 H25 N O4'
_chemical_formula_weight         355.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.206(2)
_cell_length_b                   17.294(4)
_cell_length_c                   10.972(2)
_cell_volume                     975.9(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.68
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_F_000             380
_cod_data_source_file            mu0261.cif
_cod_data_source_block           mu0261a
_cod_original_cell_volume        976.0(10)
_cod_original_formula_sum        'C21 H25 N1 O4'
_cod_database_code               2001124
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .0205(10) .7186 .3121(5)
C(2) -.0837(13) .7430(5) .4271(6)
C(3) .1770(12) .7833(5) .2663(7)
C(4) -.1886(11) .6904(6) .2108(6)
C(5) .1583(10) .5897(4) .3900(5)
C(6) .3531(10) .4695(4) .4750(5)
C(7) .4278(11) .4683(5) .6127(5)
C(8) .7183(13) .5143(5) .7813(5)
C(9) .9352(12) .5730(5) .8104(5)
C(10) 1.0276(16) .6176(6) .7244(7)
C(11) 1.2311(17) .6695(7) .7596(10)
C(12) 1.3391(17) .6757(7) .8835(10)
C(13) 1.2518(16) .6304(7) .9672(8)
C(14) 1.0532(15) .5785(6) .9331(6)
C(15) .5265(11) .4099(5) .4194(5)
C(16) .4456(11) .3988(4) .2818(5)
C(17) .2451(17) .3513(6) .2356(8)
C(18) .170(2) .3422(9) .1091(9)
C(19) .302(2) .3801(7) .0316(8)
C(20) .508(2) .4258(8) .0763(7)
C(21) .5764(18) .4359(6) .2004(6)
N(1) .3725(8) .5453(4) .4215(4)
O(1) .2201(6) .6573(4) .3425(4)
O(2) -.0616(6) .5703(4) .4043(4)
O(3) .3261(10) .4274(4) .6793(4)
O(4) .6263(8) .5154(4) .6518(3)
H(1) .559(10) .568(3) .422(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(2) C(1) 1.509(8)
C(4) C(1) 1.511(8)
N(1) C(5) 1.353(6)
O(2) C(5) 1.226(6)
C(15) C(6) 1.556(7)
O(3) C(7) 1.197(6)
C(9) C(8) 1.516(8)
C(10) C(9) 1.363(9)
C(11) C(10) 1.396(11)
C(13) C(12) 1.340(13)
C(16) C(15) 1.515(7)
C(21) C(16) 1.364(9)
C(19) C(18) 1.346(14)
C(21) C(20) 1.365(9)
C(3) C(1) 1.515(8)
O(1) C(1) 1.486(6)
O(1) C(5) 1.339(6)
C(7) C(6) 1.500(7)
N(1) C(6) 1.447(6)
O(4) C(7) 1.333(6)
O(4) C(8) 1.428(6)
C(14) C(9) 1.394(8)
C(12) C(11) 1.392(12)
C(14) C(13) 1.377(11)
C(17) C(16) 1.364(9)
C(18) C(17) 1.392(11)
C(20) C(19) 1.358(13)
N(1) H(1) 1.04(5)
