Substitution controlled aryne insertion: synthesis of diarylmethane/chromones.
Dhanaji, Jadhav Rahul; Samatha, Polasani; Raju, Silver; Mainkar, Prathama S.; Adepu, Raju; Chandrasekhar, Srivari; Chemical communications (Cambridge, England) 59 (2023) 2648–2651; doi:10.1039/d2cc05992d

data_7131340
_publ_section_title
;
 Substitution controlled aryne insertion: synthesis of
 diarylmethane/chromones.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2648
_journal_page_last               2651
_journal_paper_doi               10.1039/d2cc05992d
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C21 H20 N0 O6'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-10 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III-C7'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       35
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.582
_diffrn_reflns_theta_min         2.546
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.099
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_exptl_crystal_description       Plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.040
_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         5565
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_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0991
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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^)+(0.1170P)^2^+0.9643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.2097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3257
_reflns_number_total             5565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05992d2.cif
_cod_data_source_block           datam_CCDC1
_cod_original_cell_volume        3641.2(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7131340
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.973
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_shelx_res_checksum              31558
_shelx_hkl_checksum              40638