1-[4-(Difluoromethoxy)phenyl]-<i>N</i>-(3,4-dimethoxyphenyl)-1<i>H</i>-1,2,4-triazole-3-carboxamide
Wang, Yu-Guang; Huang, Guo-Bo; Zhu, Bing-Chun; Acta Crystallographica Section E 66 (2010) o2267–o2268; doi:10.1107/S1600536810029661

data_2228152
_publ_section_title
;
 1-[4-(Difluoromethoxy)phenyl]-<i>N</i>-(3,4-dimethoxyphenyl)-1<i>H</i>-1,2,4-triazole-3-carboxamide
;
_journal_coeditor_code           ZL2279
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2267
_journal_page_last               o2268
_journal_paper_doi               10.1107/S1600536810029661
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H16 F2 N4 O4'
_chemical_formula_moiety         'C18 H16 F2 N4 O4'
_chemical_formula_sum            'C18 H16 F2 N4 O4'
_chemical_formula_weight         390.35
_chemical_name_systematic
;
1-[4-(Difluoromethoxy)phenyl]-<i>N</i>-(3,4-dimethoxyphenyl)-1<i>H</i>-
1,2,4-triazole-3-carboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.345(2)
_cell_angle_beta                 88.040(2)
_cell_angle_gamma                87.376(2)
_cell_formula_units_Z            4
_cell_length_a                   9.4015(19)
_cell_length_b                   12.138(2)
_cell_length_c                   16.270(3)
_cell_measurement_reflns_used    3656
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.36
_cell_volume                     1809.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13864
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6692
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0679P)^2^+0.5044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                4477
_reflns_number_total             6692
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2279.cif
_cod_data_source_block           I
_cod_database_code               2228152
_cod_database_fobs_code          2228152