Development of structurally extended benzosiloxaboroles ‒ synthesis and in vitro biological evaluation
Pacholak, P.; Krajewska, J.; Wińska, P.; Dunikowska, J.; Gogowska, U.; Mierzejewska, J.; Durka, K.; Woźniak, K.; Laudy, A. E.; Luliński, S.; RSC Advances 11 (2021) 25104–25121; doi:10.1039/D1RA04127D

data_7243250
_publ_section_title
;
 Development of structurally extended benzosiloxaboroles -- synthesis and
 in vitro biological evaluation
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              25104
_journal_page_last               25121
_journal_paper_doi               10.1039/D1RA04127D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C9 H12 B Cl O3 Si'
_chemical_formula_sum            'C9 H12 B Cl O3 Si'
_chemical_formula_weight         242.54
_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-2013
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.046(2)
_cell_angle_beta                 100.815(3)
_cell_angle_gamma                90.790(2)
_cell_formula_units_Z            8
_cell_length_a                   8.8909(2)
_cell_length_b                   13.0768(3)
_cell_length_c                   21.5996(8)
_cell_measurement_reflns_used    11788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.2650
_cell_measurement_theta_min      4.3060
_cell_volume                     2376.92(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.453
_diffrn_reflns_theta_min         2.161
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.1274
_exptl_crystal_size_mid          0.0743
_exptl_crystal_size_min          0.0470
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9110
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.508
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+1.0132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7081
_reflns_number_total             9110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra04127d2.cif
_cod_data_source_block           6
_cod_database_code               7243250
_shelxl_version_number           2013-4
_shelx_res_checksum              72604