Addition of halide to p-bond directly from aqueous NaX solution: a general strategy for installation of two different functional groups
Palash Pandit; Krishnanka S. Gayen; Saikat Khamarui; Nirbhik Chatterjee; Dilip K. Maiti; Chem.Commun. 47 (2011) 6933–; doi:10.1039/c1cc11685a

data_7106529
_publ_section_title
;
 Addition of halide to p-bond directly from aqueous NaX solution: a
 general strategy for installation of two different functional groups
;
_journal_name_full               Chem.Commun.
_journal_page_first              6933
_journal_paper_doi               10.1039/c1cc11685a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C9 H9 Br O'
_chemical_formula_weight         213.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.853(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.286(8)
_cell_length_b                   4.978(3)
_cell_length_c                   14.499(9)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.61
_cell_volume                     848.7(9)
_computing_cell_refinement       'Apex CCD, Bruker Smart'
_computing_data_collection       'Apex CCD, Bruker Smart'
_computing_data_reduction        'Apex CCD, Bruker Smart'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex 2'
_diffrn_measurement_method       FastFourierTransform
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5232
_diffrn_reflns_theta_full        24.61
_diffrn_reflns_theta_max         24.61
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    4.780
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             424.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0342
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                1077
_reflns_number_total             1420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11685a.txt
_cod_data_source_block           pp494_0m
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7106529