Crystal structure of ethyl 2-[2-(4-methylbenzoyl)-5-<i>p</i>-tolyl-1<i>H</i>-imidazol-1-yl]acetate
Prabha, E. Arockia Jeya Yasmi; Kumar, S. Suresh; Padala, Anil K.; Ahmed, Qazi Naveed; Athimoolam, S.; Acta Crystallographica Section E 72 (2016) 347–349; doi:10.1107/S2056989016002504

data_2241564
_publ_section_title
;
 Crystal structure of ethyl
 2-[2-(4-methylbenzoyl)-5-<i>p</i>-tolyl-1<i>H</i>-imidazol-1-yl]acetate
;
_journal_coeditor_code           SJ5493
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              347
_journal_page_last               349
_journal_paper_doi               10.1107/S2056989016002504
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C22 H22 N2 O3'
_chemical_formula_moiety         'C22 H22 N2 O3'
_chemical_formula_sum            'C22 H22 N2 O3'
_chemical_formula_weight         362.41
_chemical_name_systematic
;
Ethyl 2-[2-(4-methylbenzoyl)-5-<i>p</i>-tolyl-1<i>H</i>-imidazol-1-yl]acetate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                71.484(5)
_cell_angle_beta                 84.018(5)
_cell_angle_gamma                82.531(5)
_cell_formula_units_Z            2
_cell_length_a                   5.0968(5)
_cell_length_b                   13.8189(15)
_cell_length_c                   14.6993(17)
_cell_measurement_reflns_used    2986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.14
_cell_volume                     971.20(18)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2001)
;
_computing_data_collection
;
<i>SMART</i> (Bruker, 2001)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2001)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXTL/PC</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXTL/PC</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXTL/PC</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18453
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.449
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.5608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                2354
_reflns_number_total             3405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5493sup1.cif
_cod_data_source_block           I
_cod_database_code               2241564
_cod_database_fobs_code          2241564
_shelx_hkl_checksum              57062
_shelx_res_checksum              86420
_shelxl_version_number           2.014