Gold(iii) promoted formation of dihydroquinazolinones: double X–H activation by gold
Kadiyala, Veerabhushanam; Kumar, Perla Bharath; Sunil, Komalla; Raju, Chittala Emmaniel; Sridhar, Balasubramanian; Karunakar, Galla V.; RSC Advances 10 (2020) 35681–35691; doi:10.1039/D0RA06537D

data_7241321
_publ_section_title
;
 Gold(iii) promoted formation of dihydroquinazolinones: double X--H
 activation by gold
;
_journal_issue                   59
_journal_name_full               'RSC Advances'
_journal_page_first              35681
_journal_page_last               35691
_journal_paper_doi               10.1039/D0RA06537D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C34 H24 N2 O4, 0.5(C2 H5 O)'
_chemical_formula_sum            'C35 H26.5 N2 O4.5'
_chemical_formula_weight         547.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-22 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.5810(10)
_cell_angle_beta                 91.205(2)
_cell_angle_gamma                98.758(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1182(6)
_cell_length_b                   13.8291(10)
_cell_length_c                   23.4126(16)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.58
_cell_measurement_theta_min      2.39
_cell_volume                     2831.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.896
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker,2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0774
_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^)+(0.0834P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.2035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5151
_reflns_number_total             9961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06537d2.cif
_cod_data_source_block           BG03M
_cod_depositor_comments
;

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C70 H53 N4 O9'
_cod_original_formula_weight         1094.16
_cod_original_formula_moiety         '2(C34 H24 N2 O4), C2 H5 O'
_cod_original_formula_units_Z            2
_cod_database_code               7241321
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              10607