1-{[3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropan-1-yl]carbonyl}-3-(methylsulfonyl)imidazolidin-2-one
Sun, Na-Bo; Rao, Guo-Wu; Chu, Jian-Bo; Acta Crystallographica Section E 68 (2012) o1744–; doi:10.1107/S1600536812021216

data_2235294
_publ_section_title
;
 1-{[3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropan-1-yl]carbonyl}-3-(methylsulfonyl)imidazolidin-2-one
;
_journal_coeditor_code           WN2475
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1744
_journal_paper_doi               10.1107/S1600536812021216
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H16 Cl F3 N2 O4 S'
_chemical_formula_moiety         'C13 H16 Cl F3 N2 O4 S'
_chemical_formula_sum            'C13 H16 Cl F3 N2 O4 S'
_chemical_formula_weight         388.79
_chemical_name_systematic
;
1-{[3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-
dimethylcyclopropan-1-yl]carbonyl}-3-(methylsulfonyl)imidazolidin-2-one
;
_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                 103.464(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.404(4)
_cell_length_b                   9.483(2)
_cell_length_c                   11.858(3)
_cell_measurement_reflns_used    3411
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.646
_cell_measurement_theta_min      2.720
_cell_volume                     1684.6(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6863
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.9304
_exptl_absorpt_correction_T_min  0.7608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0729P)^2^+2.4194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                2548
_reflns_number_total             2964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2475.cif
_cod_data_source_block           I
_cod_original_cell_volume        1684.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235294
_cod_database_fobs_code          2235294