Novel tetramethoxy resorcinarene bis-crown ethers.
Salorinne, Kirsi; Nissinen, Maija; Organic letters 8 (2006) 5473–5476; doi:10.1021/ol062138d

data_1506265
_publ_section_title
;
 Novel tetramethoxy resorcinarene bis-crown ethers.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5473
_journal_page_last               5476
_journal_paper_doi               10.1021/ol062138d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C53 H69 Cl3 O12'
_chemical_formula_weight         1004.43
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.823(1)
_cell_angle_beta                 70.256(1)
_cell_angle_gamma                78.903(1)
_cell_formula_units_Z            2
_cell_length_a                   12.0169(2)
_cell_length_b                   15.9703(3)
_cell_length_c                   16.1310(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2611.45(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71703
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23253
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.9116
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         12795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0971
_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^)+(0.0651P)^2^+6.1247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                8301
_reflns_number_total             12795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062138dsi20060830_015533.cif
_cod_data_source_block           BC4
_cod_original_cell_volume        2611.4(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506265