2-Acetyl-<i>N</i>-[3-(trifluoromethyl)phenyl]perhydropyridazine-1-carboxamide
Xiao-Qing Li; Zu-Guang Sun; Xiao-Hua Du; Acta Crystallographica Section E 63 (2007) o1665–o1666; doi:10.1107/S1600536807010288

data_2212809
_publ_section_title
2-Acetyl-<i>N</i>-[3-(trifluoromethyl)phenyl]perhydropyridazine-1-carboxamide
_journal_coeditor_code           CI2287
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1665
_journal_page_last               o1666
_journal_paper_doi               10.1107/S1600536807010288
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H16 F3 N3 O2'
_chemical_formula_moiety         'C14 H16 F3 N3 O2'
_chemical_formula_sum            'C14 H16 F3 N3 O2'
_chemical_formula_weight         315.30
_chemical_melting_point          473
_chemical_name_systematic
;
2-Acetyl-N-[3-(trifluoromethyl)phenyl]perhydropyridazine-1-carboxamide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.696(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6680(17)
_cell_length_b                   11.634(2)
_cell_length_c                   14.246(3)
_cell_measurement_reflns_used    1660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.131
_cell_measurement_theta_min      5.661
_cell_volume                     1517.8(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1285
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7716
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.241
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                1720
_reflns_number_total             2821
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2287.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212809
_cod_database_fobs_code          2212809