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_4028980
_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         'C14 H19 B Br2 O2'
_chemical_formula_sum            'C14 H19 B Br2 O2'
_chemical_formula_weight         389.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.553(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7199(3)
_cell_length_b                   20.8635(8)
_cell_length_c                   10.0650(3)
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    100.40(10)
_cell_measurement_theta_max      29.4934
_cell_measurement_theta_min      3.3284
_cell_volume                     1582.36(10)
_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      100.40(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details
;
  1 omega   10.00   64.00   1.0000    5.3300
omega____ theta____ kappa____ phi______ frames
    -       11.6697   77.0000    0.0000 54

  2 omega  -30.00   66.00   1.0000    5.3300
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   77.0000   90.0000 96

  3 omega    7.00   54.00   1.0000    5.3300
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   77.0000 -150.0000 47

  4 omega  -22.00   90.00   1.0000    5.3300
omega____ theta____ kappa____ phi______ frames
    -       11.6697   77.0000  150.0000 112

  5 omega  -46.00    7.00   1.0000    5.3300
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -80.0000 -136.0000 53

  6 omega  -46.00   24.00   1.0000    5.3300
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   80.0000  -12.0000 70
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0459129000
_diffrn_orient_matrix_UB_12      -0.0079058000
_diffrn_orient_matrix_UB_13      -0.0669749000
_diffrn_orient_matrix_UB_21      -0.0334509000
_diffrn_orient_matrix_UB_22      -0.0281302000
_diffrn_orient_matrix_UB_23      0.0250317000
_diffrn_orient_matrix_UB_31      -0.0750717000
_diffrn_orient_matrix_UB_32      0.0173606000
_diffrn_orient_matrix_UB_33      0.0101058000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18138
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.118
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.350
_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    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.4257
_exptl_crystal_size_mid          0.2941
_exptl_crystal_size_min          0.1901
_refine_diff_density_max         2.102
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0295P)^2^+2.9742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                3441
_reflns_number_total             4053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401901x_si_002.cif
_cod_data_source_block           uwm1c
_cod_original_cell_volume        1582.37(10)
_cod_database_code               4028980
_chemical_oxdiff_formula         'C14 H19 O2 B Br2'
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.018) H5(0.02) H6(0.02) H7A(0.019) H7B(0.019) H8A(0.022)
 H8B(0.022) H11A(0.039) H11B(0.039) H11C(0.039) H12A(0.044) H12B(0.044)
 H12C(0.044) H13A(0.038) H13B(0.038) H13C(0.038) H14A(0.043) H14B(0.043)
 H14C(0.043)
 Fixed X: H3(0.8157) H5(0.4363) H6(0.3582) H7A(0.6781) H7B(0.8131) H8A(0.7817)
 H8B(0.5879) H11A(0.704) H11B(0.6216) H11C(0.6993) H12A(0.4194) H12B(0.32)
 H12C(0.239) H13A(0.334) H13B(0.3611) H13C(0.5256) H14A(0.1278) H14B(0.1041)
 H14C(0.101)
 Fixed Y: H3(0.4942) H5(0.5806) H6(0.6434) H7A(0.5505) H7B(0.5032) H8A(0.4601)
 H8B(0.4678) H11A(0.735) H11B(0.7656) H11C(0.6942) H12A(0.6591) H12B(0.7265)
 H12C(0.6637) H13A(0.8322) H13B(0.8301) H13C(0.8169) H14A(0.6841) H14B(0.7494)
 H14C(0.7504)
 Fixed Z: H3(0.6648) H5(0.8222) H6(0.6276) H7A(0.335) H7B(0.4321) H8A(0.8753)
 H8B(0.9063) H11A(0.2781) H11B(0.1322) H11C(0.1428) H12A(0.0025) H12B(0.0009)
 H12C(0.0557) H13A(0.3524) H13B(0.1993) H13C(0.3236) H14A(0.2441) H14B(0.1586)
 H14C(0.3171)
;