Silver-promoted selective fluorination of 2-aminopyrimidines: synthesis of 5-fluoro-2-aminopyrimidine derivatives
Zhao, Mingzhu; Cai, Juewang; Zhao, Xiaoming; Organic Chemistry Frontiers 6 (2019) 426–; doi:10.1039/C8QO01054D

data_1554491
_publ_section_title
;
 Silver-promoted selective fluorination of 2-aminopyrimidines: synthesis
 of 5-fluoro-2-aminopyrimidine derivatives
;
_journal_issue                   4
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              426
_journal_paper_doi               10.1039/C8QO01054D
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C10 H8 F N3'
_chemical_formula_weight         189.19
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-09 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
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_cell_angle_beta                 96.138(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   18.728(6)
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.93
_cell_volume                     862.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0229
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_diffrn_reflns_theta_min         2.932
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       sheet
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_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_number_reflns         1996
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.7131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1566
_reflns_number_total             1996
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_160518e
_cod_original_cell_volume        862.2(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1554491
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              80722
_shelx_hkl_checksum              14249