Crystal structure of 1-(2,6-diiso-propyl-phen-yl)-1<i>H</i>-imidazole.
Dudeja, Neil; Arreaga, Briana C.; Brannon, Jacob P.; Stieber, S Chantal E; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1079–1082; doi:10.1107/S2056989023009179

data_2022927
_publ_section_title
;
 Crystal structure of 1-(2,6-diiso-propyl-phen-yl)-1<i>H</i>-imidazole.
;
_journal_coeditor_code           OI2001
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1079
_journal_page_last               1082
_journal_paper_doi               10.1107/S2056989023009179
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C15 H20 N2'
_chemical_formula_moiety         'C15 H20 N2'
_chemical_formula_sum            'C15 H20 N2'
_chemical_formula_weight         228.33
_chemical_name_systematic
;
1-(2,6-Diisopropylphenyl)-1<i>H</i>-imidazole
;
_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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6642(13)
_cell_length_b                   16.519(6)
_cell_length_c                   14.414(6)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      47.27
_cell_measurement_theta_min      2.83
_cell_volume                     1348.6(8)
_computing_cell_refinement
;
SAINT V8.40A (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT V8.40A (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/3/1</i> (Sheldrick, 2015b) and
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      106(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Kappa'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       Prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0376P)^2^+0.5846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2750
_reflns_number_total             2975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oi2001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022927.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022927
_cod_database_fobs_code          2022927
_shelx_hkl_checksum              25375
_shelx_res_checksum              8485