One-Pot Synthesis of Acyloxycarbonyl compounds from ketones using Pybox-Copper(II) catalysts
Jia, Weiguo; Zhang, Hui; Li, Dan-Dan; Yan, Li-Qin; RSC Adv.  (2016) –; doi:10.1039/C6RA02186G

data_7224462
_publ_section_title
;
 One-Pot Synthesis of Acyloxycarbonyl compounds from ketones using
 Pybox-Copper(II) catalysts
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02186G
_journal_year                    2016
_chemical_formula_sum            'C17 H15 Cl O3'
_chemical_formula_weight         302.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-24 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.902(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.178(7)
_cell_length_b                   5.9458(13)
_cell_length_c                   20.531(4)
_cell_measurement_reflns_used    2938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1227
_cell_measurement_theta_min      2.3630
_cell_volume                     3093.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12724
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS,Sheldrick)
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0530P)^2^+1.1156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                2034
_reflns_number_total             3546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra02186g2.cif
_cod_data_source_block           added_by_encifer
_cod_original_cell_volume        3093.1(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7224462