5,7-Dibromo-3-trifluoromethyl-3,4-dihydroacridin-1(2<i>H</i>)-one
Okoro, Cosmas O.; Siddiquee, Tasneem; Fadeyi, Olugbeminiyi O.; Acta Crystallographica Section E 67 (2011) o2052–; doi:10.1107/S1600536811027516

data_2231252
_publ_section_title
;
 5,7-Dibromo-3-trifluoromethyl-3,4-dihydroacridin-1(2<i>H</i>)-one
;
_journal_coeditor_code           PK2334
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2052
_journal_paper_doi               10.1107/S1600536811027516
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H8 Br2 F3 N O'
_chemical_formula_moiety         'C14 H8 Br2 F3 N O'
_chemical_formula_sum            'C14 H8 Br2 F3 N O'
_chemical_formula_weight         423.03
_chemical_name_systematic
;
5,7-Dibromo-3-trifluoromethyl-3,4-dihydroacridin-1(2<i>H</i>)-one
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.349(6)
_cell_angle_beta                 85.741(6)
_cell_angle_gamma                85.051(6)
_cell_formula_units_Z            2
_cell_length_a                   5.3303(10)
_cell_length_b                   10.926(2)
_cell_length_c                   12.354(2)
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.3
_cell_volume                     710.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999; Pflugrath, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999; Pflugrath, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999; Pflugrath, 1999)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) as included in WinGX (Farrugia,
1999)
;
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4444
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.33
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.735
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 1999; Pflugrath, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2188
_reflns_number_total             3153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2334.cif
_cod_data_source_block           I
_cod_database_code               2231252
_cod_database_fobs_code          2231252