<i>N</i>-[3-(Trifluoromethyl)phenyl]perhydropyridazine-1-carboxamide
Xiao-Qing Li; Zu-Guang Sun; Xiao-Hua Du; Acta Crystallographica Section E 63 (2007) o1663–o1664; doi:10.1107/S1600536807010264

data_2212810
_publ_section_title
;
 <i>N</i>-[3-(Trifluoromethyl)phenyl]perhydropyridazine-1-carboxamide
;
_journal_coeditor_code           CI2288
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1663
_journal_page_last               o1664
_journal_paper_doi               10.1107/S1600536807010264
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H14 F3 N3 O'
_chemical_formula_moiety         'C12 H14 F3 N3 O'
_chemical_formula_sum            'C12 H14 F3 N3 O'
_chemical_formula_weight         273.26
_chemical_melting_point          381
_chemical_name_systematic
;
N-[3-(Trifluoromethyl)phenyl]perhydropyridazine-1-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
_cell_angle_alpha                91.394(3)
_cell_angle_beta                 96.658(3)
_cell_angle_gamma                97.337(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8360(9)
_cell_length_b                   9.1649(14)
_cell_length_c                   12.2330(18)
_cell_measurement_reflns_used    1369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.569
_cell_measurement_theta_min      5.707
_cell_volume                     644.06(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1256
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3536
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.485
_exptl_crystal_size_min          0.456
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.0155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                1781
_reflns_number_total             2478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2288.cif
_cod_data_source_block           I
_cod_database_code               2212810
_cod_database_fobs_code          2212810