Synthesis and Conformational Characteristics of Alkyl-Substituted Pillar[5]arenes
Tomoki Ogoshi; Keisuke Kitajima; Takamichi Aoki; Shuhei Fujinami; Tada-aki Yamagishi; Yoshiaki Nakamoto; Journal of Organic Chemistry 75 (2010) 3268–3273; doi:10.1021/jo100273n

data_4025421
_publ_contact_author_address
;
Graduate School of Natural Science and Technology, Kanazawa University, 
Kakuma-machi, Kanazawa, 920-1192, Japan
;
_publ_contact_author_email       ' ogoshi@t. kanazawa-u.ac.jp '
_publ_contact_author_fax         ' +81-76-234-4800'
_publ_contact_author_name        ' Prof Tomoki Ogoshi'
_publ_contact_author_phone       ' +81-76-234-4775'
_publ_section_title
;
 Synthesis and Conformational Characteristics of Alkyl-Substituted
 Pillar[5]arenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3268
_journal_page_last               3273
_journal_paper_doi               10.1021/jo100273n
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C85 H130 O10, 2(C3 H6 O1)'
_chemical_formula_sum            'C91 H142 O12'
_chemical_formula_weight         1428.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Jul 18 16:06:19 2009'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                109.090(8)
_cell_angle_beta                 92.409(7)
_cell_angle_gamma                101.171(7)
_cell_formula_units_Z            2
_cell_length_a                   12.011(3)
_cell_length_b                   17.460(6)
_cell_length_c                   21.990(7)
_cell_measurement_reflns_used    8209
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.4
_cell_volume                     4248(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      123.2
_diffrn_detector_area_resol_mean 14.46
_diffrn_measured_fraction_theta_full 0.8006
_diffrn_measured_fraction_theta_max 0.8006
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50287
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1568.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     928
_refine_ls_number_reflns         12766
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.0043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00126|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                12766
_reflns_number_total             20724
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo100273n_si_002.cif
_cod_data_source_block           '_pillar[5]arenes'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C91 H142 O12 '
_cod_database_code               4025421