Stereomutations of two-Bladed Propeller Derivatives: ortho-Substituted Diaryl-Ethylene and Diaryl-Ketone.
Lodovico Lunazzi; Andrea Mazzanti; Mirko Minzoni; Journal of Organic Chemistry 70 (2005) 456–462; doi:10.1021/jo0483926

data_4020031
_publ_section_title
;
Stereomutations of two-Bladed Propeller Derivatives:
ortho-Substituted Diaryl-Ethylene and Diaryl-Ketone.
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              456
_journal_page_last               462
_journal_paper_doi               10.1021/jo0483926
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C20 H24'
_chemical_formula_sum            'C20 H24'
_chemical_formula_weight         264.39
_chemical_melting_point          63
_chemical_name_systematic
;
 1-isopropyl-2-[1-(2-isopropylphenyl)vinyl]benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.950(4)
_cell_angle_beta                 79.407(4)
_cell_angle_gamma                66.465(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2604(15)
_cell_length_b                   8.8032(16)
_cell_length_c                   12.583(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     824.5(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10653
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0944P)^2^+0.1768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                3341
_reflns_number_total             4792
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4020031