Prolyl Endopeptidase Inhibitors. II. A Peptidyl α-Keto Thiazole Derivative
Tsutsumi, S.; Okonogi, T.; Takeuchi, Y.; Kodama, Y.; Acta Crystallographica Section C 51 (1995) 1925–1927; doi:10.1107/S0108270195003908

data_2003957
_publ_section_title
;
 Prolyl Endopeptidase Inhibitors. II. A Peptidyl \a-Keto Thiazole
 Derivative
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1925
_journal_page_last               1927
_journal_paper_doi               10.1107/S0108270195003908
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C25 H23 N3 O4 S1'
_chemical_formula_sum            'C25 H23 N3 O4 S'
_chemical_formula_weight         461.53
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   8.8190(10)
_cell_length_b                   6.656(4)
_cell_length_c                   20.006(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      10.45
_cell_volume                     1172.3(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution
' TEXSAN PROCESS (Molecular Structure Corporation, 1989)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC-5R
_diffrn_measurement_method       '\w scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  6.40
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -09
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1976
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        -0.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       plate
_exptl_crystal_F_000             484.00
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .04
_refine_diff_density_max         .53
_refine_diff_density_min         -0.72
_refine_ls_extinction_coef       2.16E-7
_refine_ls_extinction_method
'type 2, Gaussian, isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         1912
_refine_ls_R_factor_obs          .1940
_refine_ls_shift/esd_max         .62
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .075
_reflns_number_observed          1912
_reflns_number_total             1917
_reflns_observed_criterion       I>0
_cod_data_source_file            vj1013.cif
_cod_data_source_block           vj1013a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1172.2(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C25 H23 N3 O4 S1'
_cod_database_code               2003957