Directing group assisted meta-hydroxylation by C–H activation
Maji, Arun; Bhaskararao, Bangaru; Singha, Santanu; Sunoj, Raghavan B.; Maiti, Debabrata; Chem. Sci. 7 (2016) 3147–; doi:10.1039/C5SC04060D

data_1542309
_publ_section_title
;
 Directing group assisted meta-hydroxylation by C--H activation
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3147
_journal_paper_doi               10.1039/C5SC04060D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C16 H12 F N O5 S'
_chemical_formula_weight         349.33
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-07 deposited with the CCDC.
2016-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                87.857(13)
_cell_angle_beta                 79.184(11)
_cell_angle_gamma                79.188(12)
_cell_formula_units_Z            2
_cell_length_a                   8.087(2)
_cell_length_b                   8.590(3)
_cell_length_c                   11.637(4)
_cell_measurement_temperature    100(2)
_cell_volume                     779.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.701
_diffrn_measured_fraction_theta_max 0.701
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_correction_T_min  0.9526
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.1791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                1578
_reflns_number_total             1928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04060d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 1542308--1542310.cif.'
_cod_database_code               1542309