Synthesis and characterization of a novel long-alkyl-chain ester-substituted benzimidazole gelator and its octan-1-ol solvate.
Geiger, H. Cristina; Zick, Patricia L.; Roberts, William R.; Geiger, David K.; Acta crystallographica. Section C, Structural chemistry 73 (2017) 350–356; doi:10.1107/S2053229617004314

data_2311871
_publ_section_title
;
 Synthesis and characterization of a novel long-alkyl-chain
 ester-substituted benzimidazole gelator and its octan-1-ol solvate.
;
_journal_coeditor_code           EG3217
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              350
_journal_page_last               356
_journal_paper_doi               10.1107/S2053229617004314
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C22 H26 N2 O3, C8 H18 O'
_chemical_formula_moiety         'C22 H26 N2 O3, C8 H18 O'
_chemical_formula_sum            'C30 H44 N2 O4'
_chemical_formula_weight         496.67
_chemical_name_common            PLZ03102016
_chemical_name_systematic
;
Methyl 8-[4-(1<i>H</i>-benzimidazol-2-yl)phenoxy]octanoate octan-1-ol
monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.490(6)
_cell_angle_beta                 78.452(6)
_cell_angle_gamma                76.849(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2021(17)
_cell_length_b                   10.2022(16)
_cell_length_c                   16.532(3)
_cell_measurement_reflns_used    5163
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      24.1075
_cell_measurement_theta_min      2.1982
_cell_volume                     1440.2(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
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;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
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_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13949
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.100
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_refine_diff_density_min         -0.166
_refine_ls_extinction_coef       0.0108(16)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.2226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                3677
_reflns_number_total             5023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eg3217sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1440.2(5)
_cod_database_code               2311871
_shelx_hkl_checksum              39957
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