<i>In Vivo</i> Targeting Using Arylboronate/Nopoldiol Click Conjugation.
Palvai, Sandeep; Bhangu, Jasmine; Akgun, Burcin; Moody, Christopher T.; Hall, Dennis G.; Brudno, Yevgeny; Bioconjugate chemistry  (2020) –; doi:10.1021/acs.bioconjchem.0c00453

data_1559234
_publ_section_title
;
 <i>In Vivo</i> Targeting Using Arylboronate/Nopoldiol Click Conjugation.
;
_journal_name_full               'Bioconjugate chemistry'
_journal_paper_doi               10.1021/acs.bioconjchem.0c00453
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H29 B N4 O4 S, C6 H14'
_chemical_formula_sum            'C32 H43 B N4 O4 S'
_chemical_formula_weight         590.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0519(3)
_cell_length_b                   15.6220(4)
_cell_length_c                   32.3840(9)
_cell_measurement_reflns_used    9643
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.79
_cell_measurement_theta_min      2.73
_cell_volume                     6097.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38950
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.359
_diffrn_reflns_theta_min         2.729
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
; 
 Flack x determined using 4312 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         11896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                10635
_reflns_number_total             11896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bc0c00453_si_002.cif
_cod_data_source_block           dgh1805
_cod_database_code               1559234
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.621
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              5004
_shelx_hkl_checksum              81307
_shelx_fab_checksum              71476