Synthesis of 2-Phenylnaphthalenes through Gold-Catalyzed Dimerization via a Highly Selective Carbon Nucleophile Pathway
Sinan Wang; Lei Zhang; Xiao Ding; Yu Zhou; Jinfang Wang; Hualiang Jiang; Hong Liu; Journal of Organic Chemistry 76 (2011) 4514–4521; doi:10.1021/jo200352j

data_4026359
_publ_section_title
;
 Synthesis of 2-Phenylnaphthalenes through Gold-Catalyzed Dimerization via
 a Highly Selective Carbon Nucleophile Pathway
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4514
_journal_page_last               4521
_journal_paper_doi               10.1021/jo200352j
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C29.17 H38.33 Cl0.33 N2 O3'
_chemical_formula_weight         476.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   33.679(3)
_cell_length_b                   33.679(3)
_cell_length_c                   13.0553(14)
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.497
_cell_measurement_theta_min      4.836
_cell_volume                     12824(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22858
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4626
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.144
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1259P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                2315
_reflns_number_total             5309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo200352j_si_001.cif
_cod_data_source_block           cd29515
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        12824.5(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4026359