Structure, conformation, and dynamic processes of the stereolabile atropisomers of hindered terphenyl hydrocarbons.
Lunazzi, Lodovico; Mazzanti, Andrea; Minzoni, Mirko; Anderson, J. Edgar; Organic letters 7 (2005) 1291–1294; doi:10.1021/ol050091a

data_1506515
_publ_contact_author
;
Dr. Andrea Mazzanti
Universita di Bologna
Dipartimento di Chimica Organica A.Mangini
Viale Risorgimento 4
40136 Bologna
Italy
;
_publ_section_title
;
 Structure, conformation, and dynamic processes of the stereolabile
 atropisomers of hindered terphenyl hydrocarbons.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1291
_journal_page_last               1294
_journal_paper_doi               10.1021/ol050091a
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C26 H30'
_chemical_formula_sum            'C26 H30'
_chemical_formula_weight         342.50
_chemical_name_systematic
; 
 1,4-Bis-(2-tert-butyl-phenyl)benzene  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             20/12/2004
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.955(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.206(4)
_cell_length_b                   19.137(9)
_cell_length_c                   7.029(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1044.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8637
_diffrn_reflns_theta_full        23.75
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9879
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.053(7)
_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_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0700P)^2^+0.0582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                1137
_reflns_number_total             1576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol050091asi20050117_061247.cif
_cod_data_source_block           tritbu
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1506515