Chiral discrimination of 2-heptlyaminium salt by planar-chiral monohydroxy-functionalized pillar[5]arenes
Al-Azemi, Talal F.; Vinodh, Mickey; Alipour, Fatemeh H.; Mohamod, Abdirahman A.; Organic Chemistry Frontiers 6 (2019) 603–; doi:10.1039/C8QO01343H

data_1554575
_publ_section_title
;
 Chiral discrimination of 2-heptlyaminium salt by planar-chiral
 monohydroxy-functionalized pillar[5]arenes
;
_journal_issue                   5
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              603
_journal_paper_doi               10.1039/C8QO01343H
_journal_volume                  6
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C116 H162 Br F3 O12'
_chemical_formula_weight         1885.37
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.396(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.0627(8)
_cell_length_b                   13.3599(7)
_cell_length_c                   27.1554(19)
_cell_measurement_reflns_used    11227
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      3.00
_cell_volume                     5448.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31279
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.9095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         20079
_refine_ls_number_restraints     425
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1101
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2937
_refine_ls_wR_factor_ref         0.3380
_reflns_number_gt                11078
_reflns_number_total             20079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qo01343h2.cif
_cod_data_source_block           shelxl
_cod_database_code               1554575