Facile synthesis of borofragments and their evaluation in activity-based protein profiling
Shinya Adachi; Armand B. Cognetta; Micah J. Niphakis; Zhi He; Adam Zajdlik; Jeffrey D. St. Denis; Conor C. G. Scully; Benjamin F. Cravatt; Andrei K. Yudin; Chem.Commun. 51 (2015) 3608–; doi:10.1039/C4cc09107H

data_7116543
_publ_section_title
;
 Facile synthesis of borofragments and their evaluation in activity-based
 protein profiling
;
_journal_name_full               Chem.Commun.
_journal_page_first              3608
_journal_paper_doi               10.1039/C4cc09107H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C20 H19 B N2 O9'
_chemical_formula_sum            'C20 H19 B N2 O9'
_chemical_formula_weight         442.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-08-25 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.321(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8086(4)
_cell_length_b                   10.0372(2)
_cell_length_c                   24.1763(6)
_cell_measurement_reflns_used    5316
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.13
_cell_measurement_theta_min      3.66
_cell_volume                     4078.75(16)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13647
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0227P)^2^+12.2499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3213
_reflns_number_total             3520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09107h2.cif
_cod_data_source_block           d13232twin
_cod_database_code               7116543
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2013-3
_shelx_res_checksum              12006
_shelx_hkl_checksum              6412