Silylation of 2<i>H</i>-indazoles by photoinduced hydrogen atom transfer catalysis.
Das, Krishna Kanta; Hajra, Alakananda; Organic & biomolecular chemistry 22 (2024) 1034–1037; doi:10.1039/d3ob01925j

data_7159739
_publ_section_title
;
 Silylation of 2<i>H</i>-indazoles by photoinduced hydrogen atom transfer
 catalysis.
;
_journal_issue                   5
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1034
_journal_page_last               1037
_journal_paper_doi               10.1039/d3ob01925j
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C32 H25 F N2 O Si'
_chemical_formula_weight         500.63
_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   geom
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.890(7)
_cell_angle_beta                 107.408(7)
_cell_angle_gamma                110.200(6)
_cell_formula_units_Z            2
_cell_length_a                   9.840(2)
_cell_length_b                   12.074(3)
_cell_length_c                   13.093(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    302.(2)
_cell_measurement_theta_max      28.4329
_cell_measurement_theta_min      2.3328
_cell_volume                     1297.2(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      302.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  BRUKER
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21957
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         2.33
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.461
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4502
_reflns_number_total             5770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob01925j2.cif
_cod_data_source_block           AKBKKD_2
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7159739.cif.
;
_cod_database_code               7159739
_shelx_res_checksum              45376