Prolyl Endopeptidase Inhibitors. III. A Peptidyl α-Keto Benzothiazole Derivative
Tsutsumi, S.; Okonogi, T.; Takeuchi, Y.; Kodama, Y.; Acta Crystallographica Section C 51 (1995) 1927–1929; doi:10.1107/S010827019500391X

data_2003958
_publ_section_title
;
 Prolyl Endopeptidase Inhibitors. III. A Peptidyl \a-Keto Benzothiazole
 Derivative
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1927
_journal_page_last               1929
_journal_paper_doi               10.1107/S010827019500391X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C25 H25 N3 O4 S1'
_chemical_formula_sum            'C25 H25 N3 O4 S'
_chemical_formula_weight         463.55
_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                 95.580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   10.2260(10)
_cell_length_b                   9.3650(10)
_cell_length_c                   12.073(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      19.21
_cell_measurement_theta_min      10.17
_cell_volume                     1150.7(3)
_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
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -011
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
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_diffrn_standards_decay_%        -02.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.5149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
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_refine_ls_extinction_method
'type 2, Gaussian, isotropic (Zachariasen, 1963)'
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_refine_ls_shift/esd_max         .80
_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         .0735
_reflns_number_observed          1834
_reflns_number_total             1840
_reflns_observed_criterion       I>0
_cod_data_source_file            vj1014.cif
_cod_data_source_block           vj1014a
_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        1150.6(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C25 H25 N3 O4 S1'
_cod_database_code               2003958