(2<i>S</i>,3<i>R</i>,4<i>S</i>)-4-(1,1-Dimethylethoxycarbonylamino)-2,3-epoxy-5-phenylpentanoic Acid Ethyl Ester
Weber, H. P.; Scholz, D.; Schmidt, H.; Gstach, H.; Acta Crystallographica Section C 51 (1995) 477–479; doi:10.1107/S0108270194010656

data_2003273
_publ_section_title
;(2<i>S</i>,3<i>R</i>,4<i>S</i>)-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       \w/2\q
_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/[\s(F^2^) + 0.0007F^2^]'
_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