Methyl 2-{[2-(4,4,5,5-tetramethyl-1,3-dioxyl-4,5-dihydroimidazol-2-yl)phenyl]oxy}acetate
Wang, Hai-Bo; Jing, Lin-Lin; Sun, Xiao-Li; Acta Crystallographica Section E 68 (2012) o217–; doi:10.1107/S1600536811054018

data_2233192
_publ_section_title
;
 Methyl
 2-{[2-(4,4,5,5-tetramethyl-1,3-dioxyl-4,5-dihydroimidazol-2-yl)phenyl]oxy}acetate
;
_journal_coeditor_code           HG5154
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o217
_journal_paper_doi               10.1107/S1600536811054018
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H21 N2 O5'
_chemical_formula_moiety         'C16 H21 N2 O5'
_chemical_formula_sum            'C16 H21 N2 O5'
_chemical_formula_weight         321.35
_chemical_name_systematic
;
Methyl 2-{[2-(4,4,5,5-tetramethyl-1,3-dioxyl-
4,5-dihydroimidazol-2-yl)phenyl]oxy}acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.832(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.421(6)
_cell_length_b                   7.381(4)
_cell_length_c                   19.700(11)
_cell_measurement_reflns_used    1441
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      2.69
_cell_volume                     1659.8(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11481
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0600
_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^)+(0.1400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                1717
_reflns_number_total             3082
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5154.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2233192
_cod_database_fobs_code          2233192