3-{1-[2-(2-Chlorophenyl)hydrazinylidene]-2,2,2-trifluoroethyl}-7-diethylamino-2<i>H</i>-chromen-2-one
Chen, Hao; Cai, Li; Yu, Chaochao; Li, Hongqi; Acta Crystallographica Section E 67 (2011) o2344–; doi:10.1107/S1600536811031916

data_2231616
_publ_section_title
;
 3-{1-[2-(2-Chlorophenyl)hydrazinylidene]-2,2,2-trifluoroethyl}-7-diethylamino-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           LR2022
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2344
_journal_paper_doi               10.1107/S1600536811031916
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H19 Cl F3 N3 O2'
_chemical_formula_moiety         'C21 H19 Cl F3 N3 O2'
_chemical_formula_sum            'C21 H19 Cl F3 N3 O2'
_chemical_formula_weight         437.84
_chemical_melting_point_gt       423
_chemical_melting_point_lt       425
_chemical_name_systematic
;
3-{1-[2-(2-Chlorophenyl)hydrazinylidene]-2,2,2-trifluoroethyl}-
7-diethylamino-2<i>H</i>-chromen-2-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.940(6)
_cell_length_b                   12.602(9)
_cell_length_c                   20.233(15)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.58
_cell_volume                     2025(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10369
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.212
_refine_ls_abs_structure_details 'Flack (1983), <b>1511 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0416P)^2^+0.1045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                3162
_reflns_number_total             3576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2022.cif
_cod_data_source_block           I
_cod_database_code               2231616
_cod_database_fobs_code          2231616