4-[3-(Trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-3(2<i>H</i>)-one
Xin Wang; Xiao-Mao Zou; You-Quan Zhu; Hu-Xu Hong; Hua-Zheng Yang; Acta Crystallographica Section E 64 (2008) o464–o464; doi:10.1107/S1600536808000871

data_2217395
_publ_section_title
;
 4-[3-(Trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-3(2<i>H</i>)-one
;
_journal_coeditor_code           AT2529
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o464
_journal_page_last               o464
_journal_paper_doi               10.1107/S1600536808000871
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H13 F3 N2 O'
_chemical_formula_moiety         'C15 H13 F3 N2 O'
_chemical_formula_sum            'C15 H13 F3 N2 O'
_chemical_formula_weight         294.27
_chemical_name_systematic
;
4-[3-(Trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-3(2<i>H</i>)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.232(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.929(3)
_cell_length_b                   11.443(4)
_cell_length_c                   27.448(8)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.15
_cell_measurement_theta_min      2.90
_cell_volume                     2796.8(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7053
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.270
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0738P)^2^+4.8514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                1098
_reflns_number_total             2485
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2529.cif
_cod_data_source_block           I
_cod_original_cell_volume        2796.6(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217395
_cod_database_fobs_code          2217395