Two Antithrombotic Quinazolone Derivatives
Böcskei, Z.; Simon, K.; Örfi, L.; Kökösi, J.; Acta Crystallographica Section C 51 (1995) 723–726; doi:10.1107/S0108270194003938

data_2003358
_publ_section_title
;
 Two Antithrombotic Quinazolone Derivatives
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              723
_journal_page_last               726
_journal_paper_doi               10.1107/S0108270194003938
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H15 N3 O'
_chemical_formula_weight         277.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.448(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.423(1)
_cell_length_b                   20.540(1)
_cell_length_c                   9.1829(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.88
_cell_measurement_theta_min      48.08
_cell_volume                     1372.2(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1989)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2959
_diffrn_reflns_theta_max         37.54
_diffrn_reflns_theta_min         4.30
_diffrn_standards_decay_%        -1.73
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brownish
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             584
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_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.293
_refine_ls_extinction_coef       0.0177(13)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1994)'
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_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_hydrogen_treatment    refU
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_refine_ls_number_reflns         2755
_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.0711P)^2^ +0.4583P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1602
_refine_ls_wR_factor_obs         0.1454
_reflns_number_observed          2209
_reflns_number_total             2759
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1084.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0711P)^2^ +0.4583P]' 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^(Fo^2^)+(0.0711P)^2^ +0.4583P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1372.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003358