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_4513020
_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'
_chemical_formula_sum            'C32 H26 N4 O6 S2'
_chemical_formula_weight         626.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.529(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3178(6)
_cell_length_b                   22.6663(11)
_cell_length_c                   11.7012(8)
_cell_measurement_temperature    173.15
_cell_volume                     4314.3(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.8687
_diffrn_measured_fraction_theta_max 0.8687
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10622
_diffrn_reflns_theta_full        66.8857
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    0.9648
_exptl_crystal_description       plate
_exptl_crystal_F_000             1310.7268
_exptl_crystal_recrystallization_method 'evaporation crystallization from THF'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.5482
_refine_diff_density_min         -0.5188
_refine_diff_density_rms         0.0976
_refine_ls_d_res_high            0.8382
_refine_ls_d_res_low             16.2668
_refine_ls_goodness_of_fit_ref   1.0259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0259
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2572
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3656
_reflns_number_total             6661
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cg5b00424_si_002.cif
_cod_data_source_block           4_Solvate_IIB
_cod_depositor_comments
'Adding full bibliography for 4513017--4513020.cif.'
_cod_database_code               4513020
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), N1(H1N)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'