2-[1-(4-Chlorobenzoyl)pyrrolidin-2-yl]-4,4,5,5-tetramethyl-4,5-dihydroimidazole-1-oxyl-3-oxide
Tian, Min; Xiang, Zhuo; Zhou, Si-Yuan; Jing, Lin-Lin; Wang, Hai-Bo; Sun, Xiao-Li; Acta Crystallographica Section E 67 (2011) o425–; doi:10.1107/S1600536811001462

data_2229020
_publ_section_title
;
 2-[1-(4-Chlorobenzoyl)pyrrolidin-2-yl]-4,4,5,5-tetramethyl-4,5-dihydroimidazole-1-oxyl-3-oxide
;
_journal_coeditor_code           DN2639
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o425
_journal_paper_doi               10.1107/S1600536811001462
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H23 Cl N3 O3'
_chemical_formula_moiety         'C18 H23 Cl N3 O3'
_chemical_formula_sum            'C18 H23 Cl N3 O3'
_chemical_formula_weight         364.84
_chemical_name_systematic
;
2-[1-(4-Chlorobenzoyl)pyrrolidin-2-yl]-4,4,5,5-tetramethyl-4,5-
dihydroimidazole-1-oxyl-3-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.636(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6202(19)
_cell_length_b                   8.2694(13)
_cell_length_c                   20.315(3)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.09
_cell_measurement_theta_min      2.33
_cell_volume                     1879.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008b) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_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'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9089
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.9281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                1791
_reflns_number_total             3342
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            dn2639.cif
_cod_data_source_block           I
_cod_original_cell_volume        1879.8(5)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229020
_cod_database_fobs_code          2229020