4-Difluoromethyl-1-(2,5-dimethoxyphenyl)-1<i>H</i>-1,2,3-triazole
Marilia S. Costa; Nubia Boechat; Vitor F. Ferreira; Solange M. S. V. Wardell; Janet M. S. Skakle; Acta Crystallographica Section E 62 (2006) o2048–o2050; doi:10.1107/S1600536806013924

data_2209043
_publ_section_title
;
 4-Difluoromethyl-1-(2,5-dimethoxyphenyl)-1<i>H</i>-1,2,3-triazole
;
_journal_coeditor_code           WN2023
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2048
_journal_page_last               o2050
_journal_paper_doi               10.1107/S1600536806013924
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H11 F2 N3 O2'
_chemical_formula_moiety         'C11 H11 F2 N3 O2'
_chemical_formula_sum            'C11 H11 F2 N3 O2'
_chemical_formula_weight         255.23
_chemical_name_systematic
;
4-Difluoromethyl-1-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.247(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4574(6)
_cell_length_b                   11.4815(5)
_cell_length_c                   7.3719(2)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1098.95(8)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT
;
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
;
DENZO and COLLECT
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement
;
OSCAIL and SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution
;
OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14882
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.239
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                1975
_reflns_number_total             2510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2023.cif
_cod_data_source_block           I
_cod_original_cell_volume        1098.95(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209043
_cod_database_fobs_code          2209043