The Leaving Group Strongly Affects H2O2-Induced DNA Cross-Linking by Arylboronates.
Cao, Sheng; Wang, Yibin; Peng, Xiaohua; The Journal of organic chemistry 79 (2014) 501–508; doi:10.1021/jo401901x

data_4028979
_publ_section_title
;
 The Leaving Group Strongly Affects H2O2-Induced DNA Cross-Linking by
 Arylboronates.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              501
_journal_page_last               508
_journal_paper_doi               10.1021/jo401901x
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         '0.5(C28 H38 B2 Br4 O4)'
_chemical_formula_sum            'C14 H19 B Br2 O2'
_chemical_formula_weight         389.92
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-03-20
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.845(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9950(5)
_cell_length_b                   15.2779(7)
_cell_length_c                   9.2804(4)
_cell_measurement_reflns_used    3626
_cell_measurement_temperature    100.25(10)
_cell_measurement_theta_max      29.3625
_cell_measurement_theta_min      3.4524
_cell_volume                     1553.36(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100.25(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details
;
  1 omega  -30.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -37.0000  120.0000 67

  2 omega  -72.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697    0.0000   30.0000 126

  3 omega  -91.00   22.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  -77.0000 -180.0000 113

  4 omega  -88.00  -63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  -37.0000  -30.0000 25

  5 omega  -45.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   77.0000  -90.0000 112
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0362445000
_diffrn_orient_matrix_UB_12      -0.0316668000
_diffrn_orient_matrix_UB_13      0.0396504000
_diffrn_orient_matrix_UB_21      -0.0104610000
_diffrn_orient_matrix_UB_22      0.0217414000
_diffrn_orient_matrix_UB_23      0.0653430000
_diffrn_orient_matrix_UB_31      -0.0526106000
_diffrn_orient_matrix_UB_32      -0.0260926000
_diffrn_orient_matrix_UB_33      0.0063420000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9094
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.213
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.4496
_exptl_crystal_size_mid          0.2131
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+1.4882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                1701
_reflns_number_total             1974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401901x_si_001.cif
_cod_data_source_block           uwm1b
_cod_original_cell_volume        1553.36(13)
_cod_database_code               4028979
_chemical_oxdiff_formula         'C14 B O2 H19 Br2'
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed U12: C1(0) C4(0) B1(0)
 Fixed U23: C1(0) C4(0) B1(0)
 Fixed Uiso: H3(0.023) H4(0.025) H5A(0.022) H5B(0.022) H7A(0.031) H7B(0.031)
 H7C(0.031) H8A(0.037) H8B(0.037) H8C(0.037)
 Fixed X: C1(0.5) H3(0.6341) C4(0.5) H4(0.5) H5A(0.6371) H5B(0.6992)
 H7A(0.7021) H7B(0.6701) H7C(0.6716) H8A(0.4673) H8B(0.4457) H8C(0.3539) B1(0.5)
 Fixed Y: H3(-0.1275) H4(-0.2039) H5A(0.0934) H5B(0.0008) H7A(0.2664)
 H7B(0.3658) H7C(0.2928) H8A(0.3388) H8B(0.4046) H8C(0.3246)
 Fixed Z: C1(0.25) H3(0.1146) C4(0.25) H4(0.25) H5A(0.0401) H5B(0.0103)
 H7A(0.223) H7B(0.1806) H7C(0.057) H8A(-0.0306) H8B(0.0991) H8C(0.0642) B1(0.25)
;