AuX3-Mediated Selective Head-to-Head Dimerization of Difluoropropargyl Amides
Santos Fustero; Paula Bello; Begoña Fernández; Carlos del Pozo; Gerald B. Hammond; Journal of Organic Chemistry 74 (2009) 7690–7696; doi:10.1021/jo9013436

data_4024909
_publ_contact_author_address
;
Institution: University of Valencia
City: Burjassot
State: Valencia (Spain)
;
_publ_contact_author_email       santos.fustero@uv.es
_publ_contact_author_fax         963544939
_publ_contact_author_name        'Santos Fustero'
_publ_contact_author_phone       963544279
_publ_section_title
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AuX3-Mediated Selective Head-to-Head Dimerization of Difluoropropargyl
Amides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7690
_journal_page_last               7696
_journal_paper_doi               10.1021/jo9013436
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C22 H18 Cl2 F4 N2 O2'
_chemical_formula_weight         489.28
_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
;
2009-03-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.604(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.211(3)
_cell_length_b                   6.1800(4)
_cell_length_c                   9.3704(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2092.8(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5566
_diffrn_reflns_theta_full        70.62
_diffrn_reflns_theta_max         70.62
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'ligth blue'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.069
_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         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0648P)^2^+0.5520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1631
_reflns_number_total             1930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9013436_si_001.cif
_cod_data_source_block           datos_m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4024909