A facile access to the synthesis of functionalised unsymmetrical biaryls from 2H-pyran-2-ones through carbanion induced C–C bond formation †
Ram, Vishnu J.; Nath, Mahendra; Srivastava, Pratibha; Sarkhel, Sanjay; Maulik, Prakas R.; Journal of the Chemical Society, Perkin Transactions 1  (2000) 3719–; doi:10.1039/b005572g

data_7213419
_publ_section_title
;
 A facile access to the synthesis of functionalised unsymmetrical biaryls
 from 2H-pyran-2-ones through carbanion induced C--C bond
 formation&#x200A;&#x2020;
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3719
_journal_paper_doi               10.1039/b005572g
_journal_year                    2000
_chemical_formula_sum            'C16 H13 N O2 S'
_chemical_formula_weight         283.33
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.352(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2827(10)
_cell_length_b                   13.2262(10)
_cell_length_c                   9.2390(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1364.1(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1272
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.237
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             592
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.19(23)
_refine_ls_extinction_coef       0.0058(21)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.105
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+0.4161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1119
_refine_ls_wR_factor_obs         0.1075
_reflns_number_observed          1228
_reflns_number_total             1272
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005572gsup1.cif
_cod_data_source_block           b005572g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+0.4161P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+0.4161P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7213419