Peroxides as "Switches" of Dialkyl H-Phosphonate: Two Mild and Metal-Free Methods for Preparation of 2-Acylbenzothiazoles and Dialkyl Benzothiazol-2-ylphosphonates.
Chen, Xiao-Lan; Li, Xu; Qu, Ling-Bo; Tang, Yu-Chun; Mai, Wen-Peng; Wei, Dong-Hui; Bi, Wen-Zhu; Duan, Li-Kun; Sun, Kai; Chen, Jian-Yu; Ke, Dian-Dian; Zhao, Yu-Fen; The Journal of organic chemistry 79 (2014) 8407–8416; doi:10.1021/jo501791n

data_4029889
_publ_section_title
;
 Peroxides as &quot;Switches&quot; of Dialkyl H-Phosphonate: Two Mild and
 Metal-Free Methods for Preparation of 2-Acylbenzothiazoles and Dialkyl
 Benzothiazol-2-ylphosphonates.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8407
_journal_page_last               8416
_journal_paper_doi               10.1021/jo501791n
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C11 H10 Br N O S'
_chemical_formula_weight         284.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                85.250(8)
_cell_angle_beta                 86.847(11)
_cell_angle_gamma                88.964(10)
_cell_formula_units_Z            4
_cell_length_a                   6.1759(11)
_cell_length_b                   11.8443(10)
_cell_length_c                   15.9609(16)
_cell_measurement_temperature    291(2)
_cell_volume                     1161.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6990
_diffrn_reflns_theta_full        67.14
_diffrn_reflns_theta_max         67.14
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_T_max  0.2920
_exptl_absorpt_correction_T_min  0.2545
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                3311
_reflns_number_total             4142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501791n_si_001.cif
_cod_data_source_block           20120684
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029889--4029890.cif.
;
_cod_original_cell_volume        1161.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029889