Deformative Transition of the Menschutkin Reaction and Helical Atropisomers in a Congested Polyheterocyclic System.
Chang, Yung-Yu; Ho, Tse-Lok; Chung, Wen-Sheng; The Journal of organic chemistry 79 (2014) 9970–; doi:10.1021/jo501815y

data_4030077
_publ_section_title
;
 Deformative Transition of the Menschutkin Reaction and Helical
 Atropisomers in a Congested Polyheterocyclic System.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9970
_journal_paper_doi               10.1021/jo501815y
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C34 H28 N2'
_chemical_formula_sum            'C34 H28 N2'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 102.984(4)
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_cell_length_a                   12.9576(8)
_cell_length_b                   14.6324(9)
_cell_length_c                   14.6459(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2371.0(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_theta_max         25.01
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.72
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8215
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_refine_ls_R_factor_all          0.0731
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.0154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6019
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501815y_si_002.cif
_cod_data_source_block           a11431
_cod_depositor_comments
'Adding full bibliography for 4030076--4030079.cif.'
_cod_database_code               4030077