Dibromination of alkenes with LiBr and H2O2 under mild conditions
Martins, Nayara Silva; Alberto, Eduardo E.; New Journal of Chemistry 42 (2018) 161–; doi:10.1039/C7NJ04300G

data_7056754
_publ_section_title
;
 Dibromination of alkenes with LiBr and H2O2 under mild conditions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              161
_journal_paper_doi               10.1039/C7NJ04300G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C22 H19 Br2 N O'
_chemical_formula_weight         473.2
_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
_audit_creation_date             2017-08-08T15:57:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-08-10 deposited with the CCDC.
2017-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.878(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8099(5)
_cell_length_b                   14.0372(7)
_cell_length_c                   14.7788(11)
_cell_measurement_reflns_used    20953
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0880
_cell_measurement_theta_min      2.4570
_cell_volume                     2034.9(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0035828000
_diffrn_orient_matrix_UB_12      0.0271917000
_diffrn_orient_matrix_UB_13      0.0403900000
_diffrn_orient_matrix_UB_21      0.0682906000
_diffrn_orient_matrix_UB_22      -0.0126949000
_diffrn_orient_matrix_UB_23      0.0110258000
_diffrn_orient_matrix_UB_31      0.0237101000
_diffrn_orient_matrix_UB_32      0.0407018000
_diffrn_orient_matrix_UB_33      -0.0235303000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70535
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.554
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+2.1756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                3667
_reflns_number_total             5499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04300g2.cif
_cod_data_source_block           C22H19NOBr2
_cod_depositor_comments          'Adding full bibliography for 7056754.cif.'
_cod_database_code               7056754
_shelx_res_checksum              93415