An Approach to Helical Tubular Self-Aggregation Using C2-Symmetric Self-Complementary Hydrogen-Bonding Cavity Molecules
Sigitas Stončius; Edvinas Orentas; Eugenius Butkus; Lars Öhrström; Ola F. Wendt; Kenneth Wärnmark; Journal of the American Chemical Society 128 (2006) 8272–8285; doi:10.1021/ja061160z

data_4110657
_publ_section_title
;
 An Approach to Helical Tubular Self-Aggregation Using C2-Symmetric
 Self-Complementary Hydrogen-Bonding Cavity Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8272
_journal_page_last               8285
_journal_paper_doi               10.1021/ja061160z
_journal_volume                  128
_journal_year                    2006
_chemical_absolute_configuration syn
_chemical_formula_sum            'C31 H39 N5 O2'
_chemical_formula_weight         513.67
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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                 90.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3713(11)
_cell_length_b                   25.738(5)
_cell_length_c                   20.962(4)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      33.39
_cell_measurement_theta_min      3.06
_cell_volume                     2897.8(10)
_computing_cell_refinement       twinsolve
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        twinsolve
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.872
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9966
_diffrn_reflns_theta_full        33.35
_diffrn_reflns_theta_max         33.35
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.032(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   1.200
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                4743
_reflns_number_total             5835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061160zsi20060413_063650.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        2897.9(10)
_cod_database_code               4110657