2-Amino-3-((<i>E</i>)-{[3-(trifluoromethyl)phenyl]imino}methyl)-4<i>H</i>-chromen-4-one
Atalay, Şehriman; Gerçeker, Semra; Meral, Seher; Alaman Ağar, Ayşen; IUCrData 1 (2016) x160797–; doi:10.1107/S2414314616007975

data_1543348
_publ_section_title
;
 2-Amino-3-((<i>E</i>)-{[3-(trifluoromethyl)phenyl]imino}methyl)-4<i>H</i>-chromen-4-one
;
_journal_coeditor_code           HB4046
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160797
_journal_paper_doi               10.1107/S2414314616007975
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C17 H11 F3 N2 O2'
_chemical_formula_moiety         'C17 H11 F3 N2 O2'
_chemical_formula_sum            'C17 H11 F3 N2 O2'
_chemical_formula_weight         332.28
_chemical_name_systematic
2-Amino-3-((<i>E</i>)-{[3-(trifluoromethyl)phenyl]imino}methyl)-4<i>H</i>-chromen-4-one
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                99.626(9)
_cell_angle_beta                 91.602(9)
_cell_angle_gamma                105.020(8)
_cell_formula_units_Z            2
_cell_length_a                   7.1355(7)
_cell_length_b                   7.4786(8)
_cell_length_c                   14.8254(18)
_cell_measurement_reflns_used    10185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.79
_cell_volume                     751.23(15)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10651
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9278
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                1943
_reflns_number_total             3459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4046sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        751.23(14)
_cod_database_code               1543348
_cod_database_fobs_code          1543348