Synthesis of mixed heterocalixarenes from benzofuranyl methanols and activated indoles
Black, David StC; Craig, Donald C.; Rezaie, Robert; Chemical Communications  (2002) 810–; doi:10.1039/b200373b

data_7111200
_publ_section_title
;
 Synthesis of mixed heterocalixarenes from benzofuranyl methanols and
 activated indoles
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              810
_journal_paper_doi               10.1039/b200373b
_journal_year                    2002
_chemical_formula_sum            'C47 H50 Br N O8'
_chemical_formula_weight         836.8
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 106.52(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.222(4)
_cell_length_b                   23.339(4)
_cell_length_c                   13.043(4)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      21
_cell_measurement_theta_min      18
_cell_volume                     4150.6(19)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4469
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        16
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1752.0
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.57
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2746
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                2746
_reflns_number_total             4255
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b200373bsup1.cif
_cod_data_source_block           DDB78
_cod_original_cell_volume        4151(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C47 H50 Br1 N1 O8'
_cod_database_code               7111200