Quantitative Active Transport in [2]Rotaxane Using a One-Shot Acylation Reaction toward the Linear Molecular Motor
Yoshimasa Makita; Nobuhiro Kihara; Toshikazu Takata; Journal of Organic Chemistry 73 (2008) 9245–9250; doi:10.1021/jo8013726

data_4023893
_publ_contact_author_email       makita@cc.osaka-dent.ac.jp
_publ_contact_author_fax         +81-72-864-3162
_publ_contact_author_name        'Yoshimasa Makita'
_publ_contact_author_phone       '+81-72-864-3162 '
_publ_section_title
;
 Quantitative Active Transport in [2]Rotaxane Using a One-Shot
 Acylation Reaction toward the Linear Molecular Motor
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9245
_journal_page_last               9250
_journal_paper_doi               10.1021/jo8013726
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C57 H68 F3 N O14 '
_chemical_formula_sum            'C57 H68 F3 N O14'
_chemical_formula_weight         1048.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2006-06-01
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 106.055(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.36(2)
_cell_length_b                   11.045(11)
_cell_length_c                   23.24(3)
_cell_measurement_reflns_used    283
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5516.0(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9859
_diffrn_measured_fraction_theta_max 0.9859
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57074
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2224.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     744
_refine_ls_number_reflns         12529
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0034Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2610
_reflns_number_gt                6085
_reflns_number_total             12529
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo8013726_si_001.cif
_cod_data_source_block           '__Makita-3'
_cod_original_formula_sum        'C57 H68 F3 N O14 '
_cod_database_code               4023893