Absolute Control of Helical Handedness in Quinoline Oligoamides
Amol M. Kendhale; Legiso Poniman; Zeyuan Dong; Katta Laxmi-Reddy; Brice Kauffmann; Yann Ferrand; Ivan Huc; Journal of Organic Chemistry 76 (2011) 195–200; doi:10.1021/jo1019442

data_4025960
_publ_section_title
;
 Absolute Control of Helical Handedness in Quinoline Oligoamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              195
_journal_page_last               200
_journal_paper_doi               10.1021/jo1019442
_journal_volume                  76
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C110 H124 N12 O19.5'
_chemical_formula_weight         1926.21
_chemical_name_systematic
; 
 ? 
;
_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                 90.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.940(3)
_cell_length_b                   13.983(3)
_cell_length_c                   52.858(11)
_cell_measurement_temperature    213(2)
_cell_volume                     10303(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  'osmic mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            113444
_diffrn_reflns_theta_full        51.14
_diffrn_reflns_theta_max         51.14
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.00048(10)
_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   1.458
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2508
_refine_ls_number_reflns         18626
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.483
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2754
_refine_ls_wR_factor_ref         0.2796
_reflns_number_gt                18019
_reflns_number_total             18626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1019442_si_002.cif
_cod_data_source_block           ak1
_cod_original_cell_volume        10304(4)
_cod_original_formula_sum        'C110 H124 N12 O19.50'
_cod_database_code               4025960