A New Family of "Clicked" Estradiol-Based Low-Molecular-Weight Gelators Having Highly Symmetry-Dependent Gelation Ability
Pedro Ramirez-Lopez; Maria C. de la Torre; Maria Asenjo; Julio Ramirez-Castellanos; Jose M. Gonzalez-Calbet; Alejandra Rodriguez-Gimeno; Carmen Ramirez de Arellano; Miguel A. Sierra; Chem.Commun. 47 (2011) 10281–; doi:10.1039/c1cc13251b

data_7106843
_publ_section_title
;
 A New Family of "Clicked" Estradiol-Based Low-Molecular-Weight Gelators
 Having Highly Symmetry-Dependent Gelation Ability
;
_journal_name_full               Chem.Commun.
_journal_page_first              10281
_journal_paper_doi               10.1039/c1cc13251b
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_sum            'C53 H63 Cl9 N6 O4'
_chemical_formula_weight         1167.14
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.410(8)
_cell_angle_beta                 95.287(7)
_cell_angle_gamma                106.366(8)
_cell_formula_units_Z            1
_cell_length_a                   6.6681(5)
_cell_length_b                   11.0049(11)
_cell_length_c                   21.379(2)
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.6445
_cell_measurement_theta_min      2.6413
_cell_volume                     1496.8(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diff., 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diff., 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diff., 2009)'
_computing_molecular_graphics    'CrystalMaker 2.1.5 (1994-2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.1072
_diffrn_reflns_av_sigmaI/netI    0.2132
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22870
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10521
_refine_ls_number_restraints     837
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.1092
_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^)+(0.0990P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2675
_reflns_number_gt                4740
_reflns_number_total             10521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13251b.txt
_cod_data_source_block           masprl209a
_cod_database_code               7106843