Photoredox synthesis of functionalized quinazolines via copper-catalyzed aerobic oxidative Csp2‒H annulation of amidines with terminal alkynes
Charpe, Vaibhav Pramod; Ragupathi, Ayyakkannu; Sagadevan, Arunachalam; Hwang, Kuo Chu; Green Chemistry 23 (2021) 5024–5030; doi:10.1039/D1GC01493E

data_7243063
_publ_section_title
;
 Photoredox synthesis of functionalized quinazolines via copper-catalyzed
 aerobic oxidative Csp2--H annulation of amidines with terminal alkynes
;
_journal_issue                   14
_journal_name_full               'Green Chemistry'
_journal_page_first              5024
_journal_page_last               5030
_journal_paper_doi               10.1039/D1GC01493E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C21 H18 N2 O2 S'
_chemical_formula_weight         362.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-05-27 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.207(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3403(6)
_cell_length_b                   17.0872(9)
_cell_length_c                   10.8820(7)
_cell_measurement_reflns_used    4644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3357
_cell_measurement_theta_min      2.2707
_cell_volume                     1667.74(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14781
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             760
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3421
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0385P)^2^+0.9526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2960
_reflns_number_total             3421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc01493e2.cif
_cod_data_source_block           200542LT_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243062--7243064.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243063
_shelxl_version_number           2014/6
_shelx_res_checksum              2799
_shelx_hkl_checksum              98980