A combined experimental and theoretical study on the conformation of multiarmed chiral aryl ethers.
Mori, Tadashi; Grimme, Stefan; Inoue, Yoshihisa; The Journal of organic chemistry 72 (2007) 6998–7010; doi:10.1021/jo071216n

data_4029621
_publ_section_title
;
 A combined experimental and theoretical study on the conformation of
 multiarmed chiral aryl ethers.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6998
_journal_page_last               7010
_journal_paper_doi               10.1021/jo071216n
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C51 H72 O6 '
_chemical_formula_sum            'C51 H72 O6'
_chemical_formula_weight         781.13
_space_group_IT_number           4
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.9960(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9777(3)
_cell_length_b                   19.4202(4)
_cell_length_c                   19.8808(6)
_cell_measurement_reflns_used    51665
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.1
_cell_volume                     4618.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41392
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  0 Friedel Pairs'
_refine_ls_abs_structure_Flack   3(4)
_refine_ls_extinction_coef       -249(82)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         6446
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.2150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    5.7445    6.5549    4.0950
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6375
_reflns_number_total             10870
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           '_tmori20041013____________'
_cod_original_formula_sum        'C51 H72 O6 '
_cod_database_code               4029621