Prolyl Endopeptidase Inhibitors. I. A Peptidyl α-Keto Ester Derivative
Tsutsumi, S.; Okonogi, T.; Takeuchi, Y.; Kodama, Y.; Acta Crystallographica Section C 51 (1995) 1923–1925; doi:10.1107/S0108270195003891

data_2003956
_publ_section_title
;
 Prolyl Endopeptidase Inhibitors. I. A Peptidyl \a-Keto Ester
 Derivative
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1923
_journal_page_last               1925
_journal_paper_doi               10.1107/S0108270195003891
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C27 H30 N2 O5'
_chemical_formula_sum            'C27 H30 N2 O5'
_chemical_formula_weight         462.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   15.209(3)
_cell_length_b                   25.479(4)
_cell_length_c                   6.260(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      42.53
_cell_measurement_theta_min      24.89
_cell_volume                     2425.8(10)
_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       AFC5R
_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_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
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_diffrn_standards_decay_%        -02.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       needle
_exptl_crystal_F_000             984.00
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .05
_refine_diff_density_max         .57
_refine_diff_density_min         -0.66
_refine_ls_extinction_coef       0
_refine_ls_extinction_method
'type 2, Gaussian, isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.24
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2098
_refine_ls_R_factor_obs          .229
_refine_ls_shift/esd_max         .94
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .079
_reflns_number_observed          2098
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_reflns_observed_criterion       I>0
_cod_data_source_file            vj1012.cif
_cod_data_source_block           vj1012a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        2425.7(9)
_cod_database_code               2003956