A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.
Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.; ACS combinatorial science 20 (2018) 256–260; doi:10.1021/acscombsci.8b00032

data_4515834
_publ_section_title
;
 A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.
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_journal_issue                   5
_journal_name_full               'ACS combinatorial science'
_journal_page_first              256
_journal_page_last               260
_journal_paper_doi               10.1021/acscombsci.8b00032
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C20 H14 F3 N3 O'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.829(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   7.8337(6)
_cell_length_c                   21.6495(16)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      4.48
_cell_volume                     1673.4(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -26
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_diffrn_source                   'Microfocus TXS Rotating Anode'
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_exptl_crystal_description       PLATE
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+1.0751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2938
_reflns_number_total             3303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            co8b00032_si_005.cif
_cod_data_source_block           Z922
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515834
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              74687
_shelx_hkl_checksum              71201