Oxidative functionalization of benzylic C–H bonds by DDQ
Batista, Victor S.; Crabtree, Robert H.; Konezny, Steven J.; Luca, Oana R.; Praetorius, Jeremy M.; New Journal of Chemistry 36 (2012) 1141–; doi:10.1039/c2nj40021a

data_7052893
_publ_section_title
;
 Oxidative functionalization of benzylic C--H bonds by DDQ
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1141
_journal_paper_doi               10.1039/c2nj40021a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C15 H8 Cl2 N2 O2'
_chemical_formula_sum            'C15 H8 Cl2 N2 O2'
_chemical_formula_weight         319.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.954(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   12.036(5)
_cell_length_b                   23.769(9)
_cell_length_c                   10.114(4)
_cell_measurement_reflns_used    5937
_cell_measurement_temperature    223
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      3.02
_cell_volume                     2850(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15658
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.8456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                3402
_reflns_number_total             5016
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2nj40021a.txt
_cod_data_source_block           BenzylDDQ
_cod_original_cell_volume        2850.1(18)
_cod_database_code               7052893