Synthesis and characterization of thiourea- and urea-linked glycolipids as low-molecular-weight hydrogelators
Mathiselvam, Manoharan; Loganathan, Duraikkannu; Varghese, Babu; RSC Advances 3 (2013) 14528–; doi:10.1039/c3ra42041h

data_7239108
_publ_section_title
;
 Synthesis and characterization of thiourea- and urea-linked glycolipids
 as low-molecular-weight hydrogelators
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              14528
_journal_paper_doi               10.1039/c3ra42041h
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         '2(C17 H32 N3 O7) . 4.5(H2 O)'
_chemical_formula_sum            'C34 H73 N6 O18.5'
_chemical_formula_weight         861.98
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 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                 99.186(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.174(10)
_cell_length_b                   4.6629(19)
_cell_length_c                   32.708(12)
_cell_measurement_reflns_used    1722
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      2.7
_cell_volume                     4543(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6429
_diffrn_reflns_theta_full        19.90
_diffrn_reflns_theta_max         19.90
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(4)
_refine_ls_extinction_coef       0.0041(7)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+13.0592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                2197
_reflns_number_total             3183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra42041h.txt
_cod_data_source_block           mono
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C34 H73 N6 O18.50'
_cod_database_code               7239108