Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobutyl)-N-isopropylcarbamoyl]phenyl}-1-isopropyl-1H-imidazol-3-ium perchlorate
Hordiyenko, Olga V.; Zubatyuk, Roman I.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 223–; doi:10.1107/S2056989015001486

data_2019811
_publ_section_title
;
 Crystal structure of
 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobutyl)-N-isopropylcarbamoyl]phenyl}-1-isopropyl-1H-imidazol-3-ium
 perchlorate
;
_journal_coeditor_code           LH5748
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              223
_journal_paper_doi               10.1107/S2056989015001486
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C26 H40 N3 O2 +, Cl O4 -'
_chemical_formula_moiety         'C26 H40 N3 O2 +, Cl O4 -'
_chemical_formula_sum            'C26 H40 Cl N3 O6'
_chemical_formula_weight         526.06
_chemical_name_systematic
'4-<i>tert</i>-Butyl-2-{2-[<i>N</i>-(3,3-dimethyl-2-oxobutyl)-<i>N</i>-isopropylcarbamoyl]phenyl}-1-isopropyl-1<i>H</i>-imidazol-3-ium perchlorate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.107(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0605(3)
_cell_length_b                   12.7027(4)
_cell_length_c                   23.1455(6)
_cell_measurement_reflns_used    6208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2350
_cell_measurement_theta_min      3.2080
_cell_volume                     2950.30(15)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97  (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXD (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27330
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         3.049
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.5707
_exptl_crystal_size_mid          0.3157
_exptl_crystal_size_min          0.0944
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6037
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+1.4781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                4458
_reflns_number_total             6037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5748sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2950.29(14)
_cod_database_code               2019811
_cod_database_fobs_code          2019811
_shelx_hkl_checksum              7400
_shelx_res_checksum              8231
_shelxl_version_number           .2013