(<i>Z</i>)-3-[(3,5-Dichloroanilino)methylidene]-5-(4-methylphenyl)furan-2(3<i>H</i>)-one
Grinev, Vyacheslav S.; Osipov, Alexander K.; Yegorova, Alevtina Yu.; IUCrData 3 (2018) x181224–; doi:10.1107/S2414314618012245

data_1549871
_publ_section_title
;
 (<i>Z</i>)-3-[(3,5-Dichloroanilino)methylidene]-5-(4-methylphenyl)furan-2(3<i>H</i>)-one
;
_journal_coeditor_code           VM4038
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181224
_journal_paper_doi               10.1107/S2414314618012245
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C18 H13 Cl2 N O2'
_chemical_formula_moiety         'C18 H13 Cl2 N O2'
_chemical_formula_sum            'C18 H13 Cl2 N O2'
_chemical_formula_weight         346.19
_chemical_name_systematic
(<i>Z</i>)-3-[(3,5-Dichloroanilino)methylidene]-5-(4-methylphenyl)furan-2(3<i>H</i>)-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                86.076(2)
_cell_angle_beta                 72.382(2)
_cell_angle_gamma                81.325(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4005(8)
_cell_length_b                   10.4272(11)
_cell_length_c                   10.5704(11)
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.614
_cell_measurement_theta_min      2.793
_cell_volume                     768.30(14)
_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
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_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  0.0194
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.976
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.3381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3576
_reflns_number_total             3956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4038sup1.cif
_cod_data_source_block           I
_cod_database_code               1549871
_cod_database_fobs_code          1549871
_shelx_hkl_checksum              34689
_shelx_res_checksum              68846