Ru(II)-catalyzed oxidative C-H spiroannulation of 4-arylquinazolin-2-ones with alkynes.
Ajay, Chidrawar; Sridhar, B.; Subba Reddy, B. V.; Organic & biomolecular chemistry 23 (2025) 4206–4211; doi:10.1039/d5ob00170f

data_7160404
_publ_section_title
;
 Ru(II)-catalyzed oxidative C-H spiroannulation of 4-arylquinazolin-2-ones
 with alkynes.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4206
_journal_page_last               4211
_journal_paper_doi               10.1039/d5ob00170f
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C29 H21 Cl N2 O'
_chemical_formula_sum            'C29 H21 Cl N2 O'
_chemical_formula_weight         448.93
_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-2019/3
_audit_update_record
;
2025-01-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.183(6)
_cell_angle_beta                 93.558(7)
_cell_angle_gamma                90.622(7)
_cell_formula_units_Z            2
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_cell_length_c                   10.930(2)
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_cell_measurement_theta_min      2.625
_cell_volume                     1120.9(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
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_computing_data_reduction        'Bruker SAINT'
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_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0485
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22507
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_exptl_absorpt_coefficient_mu    0.196
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_refine_ls_R_factor_all          0.1003
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.0456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3154
_reflns_number_total             5553
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           KB1718_0m
_cod_depositor_comments          'Adding full bibliography for 7160404.cif.'
_cod_database_code               7160404
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_shelx_res_checksum              90540