#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004328.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_2004328
loop_
_publ_author_name
'Mishnev, A. F.'
'Kemme, A. A.'
'Ancans, J. J.'
_publ_section_title
;
 N^{α^}-tert-Butoxycarbonyl-N^{τ^}-benzylhistidine
 p-Nitrobenzyl Ester
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2601
_journal_page_last               2603
_journal_paper_doi               10.1107/S0108270195006834
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C25 H28 N4 O6'
_chemical_formula_weight         480.52
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.46(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.558(2)
_cell_length_b                   8.776(3)
_cell_length_c                   25.153(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1221.3(7)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2221
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.988
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     427
_refine_ls_number_reflns         1953
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.173
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1953
_reflns_number_total             2107
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vs1017.cif
_cod_data_source_block           vs1017a
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004328
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .4076(8) .7674 .2659(1) 4.5(1)
O(2) .1060(6) .7689(6) .3829(2) 4.3(1)
O(3) .4006(5) .6168(6) .4236(1) 3.2(1)
O(8) .2156(6) .9906(6) .2613(1) 3.4(1)
O(17) .6449(12) .9098(14) .0001(2) 10.4(3)
O(18) .8099(16) 1.1171(12) .0331(3) 10.7(5)
N(1) .5022(7) .8108(7) .3762(1) 3.1(1)
N(16) .6691(14) 1.0115(15) .0339(3) 7.4(3)
N(1D1) .4938(7) 1.2788(7) .3236(2) 3.6(1)
N(1E1) .7646(7) 1.4027(6) .2811(1) 3.0(1)
C(1A) .4624(8) .9421(7) .3409(2) 2.6(1)
C(1B) .7029(9) 1.0263(7) .3394(2) 3.4(1)
C(1C) .6839(8) 1.1827(7) .3152(2) 2.8(1)
C(1D1) .8491(8) 1.2564(7) .2889(2) 3.0(1)
C(1E1) .5529(9) 1.4085(7) .3026(2) 3.5(2)
C(1') .3638(8) .8872(7) .2855(2) 2.9(1)
C(1) .3151(9) .7349(7) .3939(2) 3.3(1)
C(4) .2375(8) .5108(8) .4487(2) 3.2(1)
C(5) .0642(10) .4346(8) .4069(2) 4.3(2)
C(6) .4156(10) .3965(9) .4743(2) 4.8(3)
C(7) .1050(11) .5970(9) .4895(2) 5.0(2)
C(9) .0967(11) .9469(9) .2098(2) 4.4(2)
C(10) .2545(9) .9660(8) .1645(2) 3.7(2)
C(11) .2051(13) .8737(9) .1200(2) 4.9(2)
C(12) .3379(15) .8895(12) .0769(2) 5.8(2)
C(13) .5204(13) .9972(11) .0794(2) 5.1(2)
C(14) .5690(12) 1.0908(11) .1223(3) 5.5(2)
C(15) .4358(11) 1.0741(9) .1659(2) 4.5(2)
C(19) .8889(10) 1.5281(8) .2567(2) 3.5(2)
C(20) .8881(9) 1.5118(7) .1966(2) 3.4(1)
C(21) .7021(10) 1.5707(9) .1630(2) 4.5(2)
C(22) .7028(12) 1.5545(10) .1081(3) 5.5(2)
C(23) .8904(13) 1.4807(10) .0873(3) 5.6(2)
C(24) 1.0776(13) 1.4218(10) .1202(3) 5.6(2)
C(25) 1.0752(10) 1.4387(9) .1752(2) 4.8(2)
H1N1 .63579 .78098 .38248 .03506
H1A .34022 .99878 .35299 .01339
H1B1 .81145 .96424 .31983 .07938
H1B2 .78796 1.03112 .37974 .09964
H1D1 .99284 1.22861 .27486 .06437
H1E1 .46160 1.48972 .30573 .05931
H51 .14082 .40293 .37858 .06783
H52 -.04768 .49897 .39065 .09900
H53 -.03352 .36052 .42513 .09739
H61 .34113 .32087 .49435 .07952
H62 .51679 .46240 .49880 .14081
H63 .53595 .33624 .44844 .08762
H71 -.00215 .52886 .50742 .08373
H72 -.02336 .65749 .46871 .09427
H73 .21092 .64287 .51115 .07858
H91 -.06514 1.00662 .20638 .04599
H92 .05026 .83462 .21177 .08850
H11 .07603 .80711 .11824 .08085
H12 .29435 .82052 .04860 .08158
H14 .69077 1.15806 .12254 .05097
H15 .46657 1.13954 .19495 .06539
H191 .80728 1.61611 .26633 .04455
H192 1.05743 1.53359 .27667 .08668
H21 .56689 1.61235 .17860 .04950
H22 .56323 1.59225 .08570 .10699
H23 .89188 1.47401 .05195 .10582
H24 1.21341 1.34366 .10576 .13704
H25 1.20658 1.39545 .19846 .06391
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) C(1') O(8) 123.4(4) yes
O(1) C(1') C(1A) 125.8(5) yes
O(2) C(1) O(3) 127.1(5) yes
O(2) C(1) N(1) 124.0(5) yes
O(3) C(1) N(1) 108.9(4) yes
C(1) O(3) C(4) 121.7(4) yes
O(3) C(4) C(5) 110.9(4) yes
O(3) C(4) C(6) 101.3(4) yes
O(3) C(4) C(7) 109.3(5) yes
O(8) C(1') C(1A) 110.8(5) yes
C(1') O(8) C(9) 115.9(5) yes
O(8) C(9) C(10) 113.4(5) yes
O(17) N(16) O(18) 124.7(8) yes
O(17) N(16) C(13) 116.1(9) yes
O(18) N(16) C(13) 119.1(9) yes
N(1) C(1A) C(1B) 108.3(4) yes
N(1) C(1A) C(1') 109.1(5) yes
C(1A) N(1) C(1) 121.0(4) yes
C(1D1) N(1E1) C(19) 126.4(4) yes
C(1E1) N(1E1) C(19) 127.4(5) yes
N(1E1) C(19) C(20) 112.9(5) yes
C(1A) C(1B) C(1C) 115.1(4) yes
C(1B) C(1A) C(1') 111.6(4) yes
C(1B) C(1C) C(1D1) 127.8(5) yes
C(5) C(4) C(6) 110.6(6) yes
C(5) C(4) C(7) 111.8(4) yes
C(6) C(4) C(7) 112.5(4) yes
N(16) C(13) C(12) 118.9(7) yes
N(16) C(13) C(14) 118.6(8) yes
N(1D1) C(1C) C(1B) 121.4(5) yes
N(1D1) C(1C) C(1D1) 110.4(5) yes
C(1C) N(1D1) C(1E1) 104.1(4) yes
N(1D1) C(1E1) N(1E1) 113.1(5) yes
N(1E1) C(1D1) C(1C) 106.2(4) yes
C(1D1) N(1E1) C(1E1) 106.2(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1') O(1) 1.196(6) yes
C(1) O(2) 1.206(6) yes
C(1) O(3) 1.338(7) yes
C(4) O(3) 1.481(7) yes
C(1') O(8) 1.333(7) yes
C(9) O(8) 1.449(6) yes
N(16) O(17) 1.231(14) yes
N(16) O(18) 1.214(15) yes
C(1A) N(1) 1.459(8) yes
C(1) N(1) 1.346(7) yes
C(13) N(16) 1.479(10) yes
C(1C) N(1D1) 1.384(7) yes
C(1E1) N(1D1) 1.310(8) yes
C(1D1) C(1C) 1.347(7) yes
C(5) C(4) 1.513(7) yes
C(6) C(4) 1.510(9) yes
C(7) C(4) 1.520(8) yes
C(10) C(9) 1.512(8) yes
C(11) C(10) 1.388(8) yes
C(1D1) N(1E1) 1.375(8) yes
C(1E1) N(1E1) 1.342(6) yes
C(19) N(1E1) 1.465(8) yes
C(1B) C(1A) 1.531(7) yes
C(1') C(1A) 1.526(7) yes
C(1C) C(1B) 1.501(8) yes
C(15) C(10) 1.382(9) no
C(12) C(11) 1.375(9) no
C(13) C(12) 1.383(13) no
C(14) C(13) 1.363(11) no
C(15) C(14) 1.388(9) no
C(20) C(19) 1.518(7) no
C(21) C(20) 1.373(7) no
C(25) C(20) 1.374(8) no
C(22) C(21) 1.389(9) no
C(23) C(22) 1.373(11) no
C(24) C(23) 1.368(10) no
C(25) C(24) 1.393(9) no
