2-{(<i>E</i>)-4-[4-(Trifluoromethyl)phenoxy]but-2-enyloxy}phenyl <i>N</i>-methylcarbamate
Ma, Hong-Ju; Xu, Meng-Han; Zhang, Jian-Hua; Li, Jian-Hong; Ning, Jun; Acta Crystallographica Section E 69 (2013) o326–o327; doi:10.1107/S1600536813001347

data_2237529
_publ_section_title
;
 2-{(<i>E</i>)-4-[4-(Trifluoromethyl)phenoxy]but-2-enyloxy}phenyl
 <i>N</i>-methylcarbamate
;
_journal_coeditor_code           MW2102
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o326
_journal_page_last               o327
_journal_paper_doi               10.1107/S1600536813001347
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H18 F3 N O4'
_chemical_formula_moiety         'C19 H18 F3 N O4'
_chemical_formula_sum            'C19 H18 F3 N O4'
_chemical_formula_weight         381.34
_chemical_name_systematic
;
2-{(<i>E</i>)-4-[4-(Trifluoromethyl)phenoxy]but-2-enyloxy}phenyl
<i>N</i>-methylcarbamate
;
_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                 111.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.413(3)
_cell_length_b                   9.3936(19)
_cell_length_c                   16.202(3)
_cell_measurement_reflns_used    468
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      2.17
_cell_volume                     1755.9(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 2001)'
_computing_data_collection       'RAPID-AUTO (Rigaku 2001)'
_computing_data_reduction        'RAPID-AUTO (Rigaku 2001)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11613
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0381P)^2^+0.8611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2615
_reflns_number_total             3163
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2102.cif
_cod_data_source_block           I
_cod_original_cell_volume        1755.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237529
_cod_database_fobs_code          2237529