Synthesis of dihydrofuro- and C-alkenylated naphthoquinones catalyzed by manganese(III) acetate
Alagöz, Oğuzhan; Yılmaz, Mehmet; Pekel, A. Tarık; Graiff, Claudia; Maggi, Raimondo; RSC Adv. 4 (2014) 14644–; doi:10.1039/C3RA48015A

data_7238059
_publ_section_title
;
 Synthesis of dihydrofuro- and C-alkenylated naphthoquinones catalyzed by
 manganese(III) acetate
;
_journal_issue                   28
_journal_name_full               'RSC Adv.'
_journal_page_first              14644
_journal_paper_doi               10.1039/C3RA48015A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C22 H14 O3 S'
_chemical_formula_weight         358.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 94.053(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4864(10)
_cell_length_b                   17.096(3)
_cell_length_c                   18.238(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1706.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20857
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.209
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0422
_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=3D1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2082
_reflns_number_total             4067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra48015a1.cif
_cod_data_source_block           zz0f
_cod_original_cell_volume        1706.3(5)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7238059