(1<i>S</i><i>R</i>,3<i>S</i><i>R</i>)-[(<i>SR</i>)-Cyano(3-phenoxyphenyl)methyl] 3-[(<i>Z</i>)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
Cheng, Jing; Ju, Guangxiu; Dong, Jinfeng; Acta Crystallographica Section E 64 (2008) o2253–; doi:10.1107/S1600536808034855

data_2220127
_publ_section_title
;(1<i>S</i><i>R</i>,3<i>S</i><i>R</i>)-[(<i>SR</i>)-Cyano(3-phenoxyphenyl)methyl]
 3-[(<i>Z</i>)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
;
_journal_coeditor_code           CS2097
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2253
_journal_paper_doi               10.1107/S1600536808034855
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C23 H19 Cl F3 N O3'
_chemical_formula_moiety         'C23 H19 Cl F3 N O3'
_chemical_formula_sum            'C23 H19 Cl F3 N O3'
_chemical_formula_weight         449.84
_chemical_name_systematic
;
(1<i>S</i>,3<i>S</i>)-[(<i>S</i>)-Cyano(3-phenoxyphenyl)methyl]
3-[(<i>Z</i>)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-\
dimethylcyclopropane-1-carboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.1130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.7685(13)
_cell_length_b                   7.0159(3)
_cell_length_c                   18.6075(7)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.24
_cell_volume                     4437.9(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18537
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.9267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                2721
_reflns_number_total             4361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2097.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220127
_cod_database_fobs_code          2220127