(1<i>E</i>,4<i>E</i>)-1,5-Bis(2,6-dichlorophenyl)penta-1,4-dien-3-one
Dravida Thendral, Era; Mohamooda Sumaya, U.; Gomathi, S.; Biruntha, K.; Usha, G.; IUCrData 3 (2018) x171822–; doi:10.1107/S2414314617018223

data_1548667
_publ_section_title
;
 (1<i>E</i>,4<i>E</i>)-1,5-Bis(2,6-dichlorophenyl)penta-1,4-dien-3-one
;
_journal_coeditor_code           HG4033
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x171822
_journal_paper_doi               10.1107/S2414314617018223
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C17 H10 Cl4 O'
_chemical_formula_moiety         'C17 H10 Cl4 O'
_chemical_formula_sum            'C17 H10 Cl4 O'
_chemical_formula_weight         372.05
_chemical_melting_point          371
_chemical_name_systematic
;
(1<i>E</i>,4<i>E</i>)-1,5-Bis(2,6-dichlorophenyl)penta-1,4-dien-3-one
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   28.1477(8)
_cell_length_b                   17.3385(7)
_cell_length_c                   26.1837(10)
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.71
_cell_volume                     12778.7(8)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0560
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37791
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.125
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.470
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1755 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.01(2)
_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     418
_refine_ls_number_reflns         5633
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0294P)^2^+21.0031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                4336
_reflns_number_total             5641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg4033sup1.cif
_cod_data_source_block           I
_cod_database_code               1548667
_shelx_hkl_checksum              40796
_shelx_res_checksum              7572
_cod_database_fobs_code 1548667