(3<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Benzyl-4-hydroxy-3-[1(<i>S</i>)-(1,1-dimethylethoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-one
Weber, H. P.; Ettmayer, P.; Hübner, M.; Gstach, H.; Acta Crystallographica Section C 51 (1995) 2139–2141; doi:10.1107/S010827019500504X

data_2004018
_publ_section_title
(3<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Benzyl-4-hydroxy-3-[1(<i>S</i>)-(1,1-dimethylethoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2139
_journal_page_last               2141
_journal_paper_doi               10.1107/S010827019500504X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H30 N2 O4'
_chemical_formula_weight         410.51
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                90.00(6)
_cell_formula_units_Z            4
_cell_length_a                   10.293(12)
_cell_length_b                   14.21(3)
_cell_length_c                   15.60(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    295
_cell_measurement_theta_max      24
_cell_measurement_theta_min      17
_cell_volume                     2282(7)
_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  .032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2552
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        6.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .621
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   'empirical via \y scans (Gould & Smith, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .241
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2302
_refine_ls_R_factor_obs          .068
_refine_ls_shift/esd_max         .44
_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         .069
_reflns_number_observed          2302
_reflns_number_total             2462
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1122.cif
_cod_data_source_block           ka1122a
_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        2281.5
_cod_database_code               2004018