Effect of a Rigid Sulfonamide Bond on Molecular Folding: A Case Study
Suhonen, Aku; Morgan, Ian S.; Nauha, Elisa; Helttunen, Kaisa; Tuononen, Heikki M.; Nissinen, Maija; Crystal Growth & Design 15 (2015) 2602–; doi:10.1021/acs.cgd.5b00424

data_4513019
_publ_section_title
;
 Effect of a Rigid Sulfonamide Bond on Molecular Folding: A Case Study
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2602
_journal_paper_doi               10.1021/acs.cgd.5b00424
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C32 H26 N4 O6 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H32 N6 O6 S2'
_chemical_formula_weight         708.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.073(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1534(17)
_cell_length_b                   7.0022(5)
_cell_length_c                   20.3283(17)
_cell_measurement_temperature    173(2)
_cell_volume                     3440.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.744
_diffrn_measured_fraction_theta_max 0.744
_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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1271
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3108
_diffrn_reflns_theta_full        64.95
_diffrn_reflns_theta_max         64.95
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.7544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo (otwinowski, Borek, Majewski & Minor, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0703
_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^)+(0.0394P)^2^+13.4993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                1217
_reflns_number_total             2181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00424_si_002.cif
_cod_data_source_block           3_Solvate_IB
_cod_depositor_comments
'Adding full bibliography for 4513017--4513020.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4513019