Structural analysis of two foldamer-type oligoamides ‒ the effect of hydrogen bonding on solvate formation, crystal structures and molecular conformation
Suhonen, Aku; Nauha, Elisa; Salorinne, Kirsi; Helttunen, Kaisa; Nissinen, Maija; CrystEngComm 14 (2012) 7398–; doi:10.1039/c2ce25981h

data_7214822
_publ_section_title
;
 Structural analysis of two foldamer-type oligoamides -- the effect of
 hydrogen bonding on solvate formation, crystal structures and molecular
 conformation
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7398
_journal_paper_doi               10.1039/c2ce25981h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C33 H25 N5 O4,0.5x C4 H8 O2'
_chemical_formula_sum            'C35 H29 N5 O5'
_chemical_formula_weight         555.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.296(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4871(5)
_cell_length_b                   16.7057(7)
_cell_length_c                   14.7175(7)
_cell_measurement_temperature    173(2)
_cell_volume                     3070.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8295
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo (otwinowski, Borek, Majewski & Minor, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
C101 0.513 0.982 0.047 ! 4.02 eA-3
C102 0.447 0.043 0.001 ! 3.60 eA-3
C103 0.327 0.175 0.923 ! 1.91 eA-3
C104 0.365 0.126 0.890 ! 1.82 eA-3
C105 0.520 0.425 0.429 ! 0.70 eA-3
C106 0.522 0.653 0.508 ! 0.53 eA-3
Q107 0.905 0.543 0.574 ! 0.51 eA-3
;
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4991
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2911
_reflns_number_total             4991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25981h.txt
_cod_data_source_block           3-EtOAc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214822