Oxidative cross coupling reaction mediated by I2/H2O2: A novel approach for construction of fused thiazole containing coumarin derivatives
Khan, Abu Taleb; Belal, Md; RSC Adv.  (2015) –; doi:10.1039/C5RA20405D

data_7223340
_publ_section_title
;
 Oxidative cross coupling reaction mediated by I2/H2O2: A novel approach
 for construction of fused thiazole containing coumarin derivatives
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA20405D
_journal_year                    2015
_chemical_formula_sum            'C16 H9 N O2 S'
_chemical_formula_weight         279.30
_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
;
2014-07-10 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                89.3770(10)
_cell_angle_beta                 82.5790(10)
_cell_angle_gamma                80.8590(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2110(2)
_cell_length_b                   8.9277(2)
_cell_length_c                   9.0926(2)
_cell_measurement_temperature    296(2)
_cell_volume                     652.53(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6773
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.247
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM and Ethanol(1:1)'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0522P)^2^+0.1250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                1992
_reflns_number_total             2174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra20405d2.cif
_cod_data_source_block           belal
_cod_database_code               7223340