(3<i>Z</i>)-1,1,1-Trifluoro-4-phenyl-4-[(2-{[(1<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one
Asiri, Abdullah M.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o2289–o2290; doi:10.1107/S1600536812028875

data_2235381
_publ_section_title
;
 (3<i>Z</i>)-1,1,1-Trifluoro-4-phenyl-4-[(2-{[(1<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one
;
_journal_coeditor_code           BT5954
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2289
_journal_page_last               o2290
_journal_paper_doi               10.1107/S1600536812028875
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H18 F6 N2 O2'
_chemical_formula_moiety         'C22 H18 F6 N2 O2'
_chemical_formula_sum            'C22 H18 F6 N2 O2'
_chemical_formula_weight         456.38
_chemical_name_systematic
;
(3<i>Z</i>)-1,1,1-Trifluoro-4-phenyl-4-[(2-{[(1<i>Z</i>)-4,4,4-trifluoro-3-oxo-
1-phenylbut-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.306(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0411(9)
_cell_length_b                   15.8970(10)
_cell_length_c                   10.9417(9)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      2.3804
_cell_volume                     2098.6(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10523
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.53825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4845
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+1.0850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                3146
_reflns_number_total             4845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5954.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235381
_cod_database_fobs_code          2235381