(<i>Z</i>)-5-(4-Bromophenyl)-3-{[(3,5-dichlorophenyl)amino]methylidene}furan-2(3<i>H</i>)-one
Mayorova, Oksana A.; Grinev, Vyacheslav S.; Yegorova, Alevtina Yu.; IUCrData 5 (2020) x200937–; doi:10.1107/S2414314620009372

data_1558620
_publ_section_title
;
 (<i>Z</i>)-5-(4-Bromophenyl)-3-{[(3,5-dichlorophenyl)amino]methylidene}furan-2(3<i>H</i>)-one
;
_journal_coeditor_code           VM4045
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200937
_journal_paper_doi               10.1107/S2414314620009372
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C17 H10 Br Cl2 N O2'
_chemical_formula_moiety         'C17 H10 Br Cl2 N O2'
_chemical_formula_sum            'C17 H10 Br Cl2 N O2'
_chemical_formula_weight         411.07
_chemical_name_systematic
(<i>Z</i>)-5-(4-Bromophenyl)-3-{[(3,5-dichlorophenyl)amino]methylidene}furan-2(3<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                90
_cell_angle_beta                 125.214(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   55.051(17)
_cell_length_b                   3.8355(11)
_cell_length_c                   35.979(12)
_cell_measurement_reflns_used    1746
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.711
_cell_measurement_theta_min      2.772
_cell_volume                     6207(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015a)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      120
_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 scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_av_unetI/netI     0.1570
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17633
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         0.905
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.1695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.296
_refine_ls_extinction_coef       0.00133(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick 2016)
;
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+74.2699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                3647
_reflns_number_total             6123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4045sup1.cif
_cod_data_source_block           I
_cod_database_code               1558620
_cod_database_fobs_code          1558620
_shelx_hkl_checksum              80475
_shelx_res_checksum              9619