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_4023894
_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         'C24 H32 O8, C22 H30 N O2 1+, F6  P'
_chemical_formula_sum            'C46 H62 F6 N O10 P'
_chemical_formula_weight         933.96
_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'
_audit_creation_date             2006-10-10
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 100.118(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.995(11)
_cell_length_b                   18.285(9)
_cell_length_c                   13.353(7)
_cell_measurement_reflns_used    208
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2402.4(31)
_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    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9824
_diffrn_measured_fraction_theta_max 0.9824
_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  0.034
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25384
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             988.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10684
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0020
_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         0.1700
_reflns_number_gt                9638
_reflns_number_total             10684
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo8013726_si_002.cif
_cod_data_source_block           '__Makita-7'
_cod_original_formula_sum        'C46 H62 F6 N1 O10 P1'
_cod_database_code               4023894