#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003273.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_2003273
loop_
_publ_author_name
'Weber, H. P.'
'Scholz, D.'
'Schmidt, H.'
'Gstach, H.'
_publ_section_title
;(2S,3R,4S)-4-(1,1-Dimethylethoxycarbonylamino)-2,3-epoxy-5-phenylpentanoic
 Acid Ethyl Ester
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              477
_journal_page_last               479
_journal_paper_doi               10.1107/S0108270194010656
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C18 H25 N1 O5'
_chemical_formula_sum            'C18 H25 N O5'
_chemical_formula_weight         335.40
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 80.57(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   27.850(7)
_cell_length_b                   5.217(3)
_cell_length_c                   13.463(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      45
_cell_measurement_theta_min      35
_cell_volume                     1929.7(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1909
_diffrn_reflns_theta_max         72
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.015
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.538
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1752
_refine_ls_R_factor_obs          0.098
_refine_ls_shift/esd_max         0.32
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ(F²) + 0.0007F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.109
_reflns_number_observed          1752
_reflns_number_total             1876
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1090.cif
_cod_data_source_block           ka1090a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F^2^) + 0.0007F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s(F^2^) +
0.0007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1929.7
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C18 H25 N1 O5'
_cod_database_code               2003273
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .1705(3) -.1218(23) .3979(5) .106(5)
O(1) .1604(3) -.037(3) .4805(5) .145(6)
C(2) .2175(3) -.0884(19) .3327(4) .093(4)
O(2) .24547(20) .1334(14) .3541(5) .104(3)
C(3) .26306(20) -.1124(4) .3740(4) .073(3)
C(4) .31081(18) -.1898(14) .3129(3) .0682(25)
N(4) .31181(15) -.1550(12) .2053(3) .0634(19)
C(5) .35166(24) -.0337(16) .3495(4) .083(3)
O(11) .14151(21) -.2720(23) .3561(5) .141(6)
C(12) .0903(5) -.283(4) .4176(12) .173(12)
C(13) .0669(7) -.400(7) .3549(18) .29(3)
C(41) .32296(16) -.3515(13) .1396(3) .0590(21)
O(41) .32470(17) -.5756(11) .1651(3) .0797(22)
O(42) .33030(14) -.2649(11) .04534(23) .0681(18)
C(43) .34400(20) -.444449 -.0377(3) .069(3)
C(44) .3019(3) -.6293(14) -.0431(5) .091(3)
C(45) .3915(3) -.5871(19) -.0270(6) .096(4)
C(46) .3515(4) -.2714(16) -.1290(5) .114(4)
C(51) .40077(22) -.1074(17) .2957(5) .089(4)
C(52) .4240(4) -.316(3) .3300(13) .146(9)
C(53) .4696(5) -.378(4) .2742(15) .171(12)
C(54) .4904(8) -.260(5) .2029(20) .242(22)
C(55) .4647(5) -.036(5) .1630(11) .171(12)
C(56) .4220(4) .029(3) .2139(9) .136(8)
H(2) .2042(3) -.1721(19) .2690(4) .054(4)
H(3) .27191(20) -.2181(14) .4376(4) .052(3)
H(4A) .31616(18) -.3923(14) .3236(3) .058(3)
H(4) .30359(15) .0309(12) .1771(3) .0543(23)
H(5A) .35024(24) -.0674(16) .4291(4) .052(3)
H(5B) .34577(24) .1673(16) .3368(4) .052(3)
H(12A) .0760(5) -.094(4) .4376(12) .104(9)
H(12B) .0893(5) -.397(4) .4849(12) .104(9)
H(13A) .0291(7) -.423(7) .3881(18) .110(11)
H(13B) .0828(7) -.586(7) .3353(18) .110(11)
H(13C) .0695(7) -.283(7) .2880(18) .110(11)
H(44A) .3121(3) -.7617(14) -.1046(5) .063(4)
H(44B) .2702(3) -.5221(4) -.0554(5) .063(4)
H(44C) .2936(3) -.7345(14) .0265(5) .063(4)
H(45A) .4008(3) -.7186(19) -.0891(6) .063(3)
H(45B) .3863(3) -.6924(19) .0429(6) .063(3)
H(45C) .4205(3) -.4498(19) -.0273(6) .063(3)
H(46A) .3619(4) -.3850(16) -.1962(5) .092(8)
H(46B) .3799(4) -.1341(16) -.1226(5) .092(8)
H(46C) .3180(4) -.1713(16) -.1335(5) .092(8)
H(52) .4080(4) -.423(3) .3957(13) .051(5)
H(53) .4875(5) -.548(4) .2957(15) .052(7)
H(54) .5271(8) -.309(5) .1684(20) .095(13)
H(55) .4804(5) .064(5) .0953(11) .079(7)
H(56) .4036(4) .196(3) .1905(9) .067(6)
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
C(2) C(1) O(1) 124.9(9) yes
O(11) C(1) O(1) 123.5(10) yes
O(11) C(1) C(2) 111.5(8) yes
O(2) C(2) C(1) 115.7(7) yes
C(3) C(2) C(1) 120.3(7) yes
C(3) C(2) O(2) 57.9(5) yes
C(3) O(2) C(2) 61.8(5) yes
O(2) C(3) C(2) 60.3(5) yes
C(4) C(3) C(2) 123.8(6) yes
C(4) C(3) O(2) 116.3(5) yes
N(4) C(4) C(3) 112.5(5) yes
C(5) C(4) C(3) 108.4(5) yes
C(5) C(4) N(4) 110.9(5) yes
C(41) N(4) C(4) 121.3(5) yes
C(51) C(5) C(4) 112.0(6) yes
C(12) O(11) C(1) 112.2(10) yes
C(13) C(12) O(11) 101.0(17) yes
O(41) C(41) N(4) 123.8(5) yes
O(42) C(41) N(4) 110.4(5) yes
O(42) C(41) O(41) 125.9(5) yes
C(43) O(42) C(41) 119.5(4) yes
C(44) C(43) O(42) 109.6(4) yes
C(45) C(43) O(42) 110.9(4) yes
C(45) C(43) C(44) 112.0(5) yes
C(46) C(43) O(42) 103.0(5) yes
C(46) C(43) C(44) 110.0(5) yes
C(46) C(43) C(45) 110.9(5) yes
C(52) C(51) C(5) 118.8(9) no
C(56) C(51) C(5) 120.0(8) no
C(56) C(51) C(52) 121.2(10) no
C(53) C(52) C(51) 115.7(13) no
C(54) C(53) C(52) 126.(2) no
C(55) C(54) C(53) 119.(2) no
C(56) C(55) C(54) 117.2(17) no
C(55) C(56) C(51) 121.2(13) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) O(1) 1.185(13) yes
C(1) C(2) 1.462(12) yes
C(1) O(11) 1.316(13) yes
C(2) O(2) 1.450(10) yes
C(2) C(3) 1.472(10) yes
O(2) C(3) 1.415(9) yes
C(3) C(4) 1.500(8) yes
C(4) N(4) 1.455(7) yes
C(4) C(5) 1.544(9) yes
N(4) C(41) 1.356(7) yes
C(5) C(51) 1.489(10) yes
O(11) C(12) 1.53(2) yes
C(12) C(13) 1.30(3) yes
C(41) O(41) 1.222(7) yes
C(41) O(42) 1.331(7) yes
O(42) C(43) 1.461(6) yes
C(43) C(44) 1.530(8) yes
C(43) C(45) 1.545(9) yes
C(43) C(46) 1.512(10) yes
C(51) C(52) 1.385(16) no
C(51) C(56) 1.364(16) no
C(52) C(53) 1.41(2) no
C(53) C(54) 1.20(3) no
C(54) C(55) 1.52(3) no
C(55) C(56) 1.32(2) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(1) C(1) C(2) O(2) -24.0(13) yes
O(1) C(1) C(2) C(3) 42.2(13) yes
O(11) C(1) C(2) O(2) 160.1(7) yes
O(11) C(1) C(2) C(3) -133.5(8) yes
O(1) C(1) O(11) C(12) 10.9(15) yes
C(2) C(1) O(11) C(12) -173.2(10) yes
C(1) C(2) O(2) C(3) 111.1(18) yes
C(3) C(2) O(2) C(3) 0.0(4) no
C(1) C(2) C(3) O(2) -102.9(8) yes
C(1) C(2) C(3) C(4) 153.6(7) yes
O(2) C(2) C(3) O(2) 0.0(4) no
O(2) C(2) C(3) C(4) -103.3(7) yes
C(2) O(2) C(3) C(2) 0.0(5) no
C(2) O(2) C(3) C(4) 115.6(6) yes
C(2) C(3) C(4) N(4) 19.5(8) yes
C(2) C(3) C(4) C(5) 142.6(6) yes
O(2) C(3) C(4) N(4) -50.9(7) yes
O(2) C(3) C(4) C(5) 72.1(7) yes
C(3) C(4) N(4) C(41) -124.7(5) yes
C(5) C(4) N(4) C(41) 113.6(6) yes
C(3) C(4) C(5) C(51) 177.4(5) yes
N(4) C(4) C(5) C(51) -58.5(7) yes
C(4) N(4) C(41) O(41) 12.9(8) yes
C(4) N(4) C(41) O(42) -168.5(5) yes
C(4) C(5) C(51) C(52) -84.1(10) yes
C(4) C(5) C(51) C(56) 95.4(10) yes
C(1) O(11) C(12) C(13) 169.3(15) yes
N(4) C(41) O(42) C(43) 178.5(4) yes
O(41) C(41) O(42) C(43) -3.0(8) yes
C(41) O(42) C(43) C(44) 66.1(6) yes
C(41) O(42) C(43) C(45) -58.0(6) yes
C(41) O(42) C(43) C(46) -176.8(5) yes
C(5) C(51) C(52) C(53) 178.6(11) yes
C(56) C(51) C(52) C(53) -1.0(18) no
C(5) C(51) C(56) C(55) -177.7(13) no
C(52) C(51) C(56) C(55) 2.(2) no
C(51) C(52) C(53) C(54) 3(2) no
C(52) C(53) C(54) C(55) -3(3) no
C(53) C(54) C(55) C(56) 5(3) no
C(54) C(55) C(56) C(51) -3.(2) no
