Crystal structures of 6-deoxy-6-monosubstituted β-cyclodextrins. Substituent-regulated one-dimensional arrays of macrocycles†
Harata, Kazuaki; Takenaka, Yasushi; Yoshida, Noboru; Journal of the Chemical Society, Perkin Transactions 2  (2001) 1667–; doi:10.1039/b101521o

data_7216991
_publ_section_title
;
 Crystal structures of 6-deoxy-6-monosubstituted \b-cyclodextrins.
 Substituent-regulated one-dimensional arrays of macrocycles&#x2020;
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1667
_journal_paper_doi               10.1039/b101521o
_journal_year                    2001
_chemical_formula_sum            'C50 H101 N O42'
_chemical_formula_weight         1388.3
_chemical_name_common
;
 6-deoxy-6-[(R)-1-cyclohexylethyl]amino-beta-cyclodextrin
;
_chemical_name_systematic
; 
 6-deoxy-6-[(R)-1-cyclohexylethyl]aminocyclomaltoheptaose
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.79(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.215(1)
_cell_length_b                   15.862(1)
_cell_length_c                   15.417(1)
_cell_measurement_temperature    293
_cell_volume                     3321.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.829
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6050
_diffrn_reflns_theta_full        74.53
_diffrn_reflns_theta_max         74.53
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.017
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1454
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                4495
_reflns_number_total             5850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101521o.txt
_cod_data_source_block           chabcd
_cod_original_cell_volume        3321
_cod_database_code               7216991