Effect of remote aryl substituents on the conformational equilibria of 2,2-diaryl-1,3-dioxanes: importance of electrostatic interactions.
Bailey, William F.; Lambert, Kyle M.; Wiberg, Kenneth B.; Mercado, Brandon Q.; The Journal of organic chemistry 80 (2015) 4108–4115; doi:10.1021/acs.joc.5b00422

data_4036183
_publ_contact_author
;
 Prof. William F. Bailey         
 Department of Chemistry 
 University of Connecticut 
 55 North Eagleville Rd 
 Storrs, CT 06269-3060
;
_publ_section_title
;
 Effect of remote aryl substituents on the conformational equilibria of
 2,2-diaryl-1,3-dioxanes: importance of electrostatic interactions.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4108
_journal_page_last               4115
_journal_paper_doi               10.1021/acs.joc.5b00422
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C18 H19 N O4'
_chemical_formula_sum            'C18 H19 N O4'
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_chemical_name_common            'compound 1'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 93.395(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0607(3)
_cell_length_b                   12.9754(4)
_cell_length_c                   13.6636(10)
_cell_measurement_reflns_used    19050
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      3.4
_cell_volume                     1603.56(14)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
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_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0630
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_diffrn_reflns_Laue_measured_fraction_full 0.966
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_diffrn_reflns_number            47214
_diffrn_reflns_point_group_measured_fraction_full 0.966
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_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         66.543
_diffrn_reflns_theta_min         4.704
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.753
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_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.320
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2799
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_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0460
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.5728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2404
_reflns_number_total             2799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b00422_si_002.cif
_cod_data_source_block           007_13121
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4036183
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.852
_shelxl_version_number           2013-3
_shelx_res_checksum              47234
_shelx_hkl_checksum              38402