Copper-catalyzed sequential arylation and intramolecular annulation of 2-(2-bromophenyl)-2,3-dihydroquinazolin-4(1H)-ones with amidines
Duan, Fujun; Liu, Miaochang; Chen, Jiuxi; Ding, Jinchang; Hu, Yuefei; Wu, Huayue; RSC Advances 3 (2013) 24001–; doi:10.1039/c3ra41969j

data_7239104
_publ_section_title
;
 Copper-catalyzed sequential arylation and intramolecular annulation of
 2-(2-bromophenyl)-2,3-dihydroquinazolin-4(1H)-ones with amidines
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              24001
_journal_paper_doi               10.1039/c3ra41969j
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C25 H26 N4 O2'
_chemical_formula_weight         414.50
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_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 91.039(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.692(4)
_cell_length_b                   11.309(4)
_cell_length_c                   17.125(6)
_cell_measurement_temperature    298(2)
_cell_volume                     2264.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_max       20
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.371
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_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
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_refine_ls_number_parameters     281
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2246
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41969j.txt
_cod_data_source_block           mo_20120422a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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_cell_volume        2264.0(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239104