Crystal structures of (1<i>E</i>,4<i>E</i>)-1,5-bis(5-bromothiophen-2-yl)-2,4-dimethylpenta-1,4-dien-3-one and (<i>E</i>)-4-(5-bromothiophen-2-yl)-1,3-diphenylbut-3-en-2-one
Nithya, C.; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 72 (2016) 199–202; doi:10.1107/S205698901600058X

data_2241478
_publ_section_title
;
 Crystal structures of
 (1<i>E</i>,4<i>E</i>)-1,5-bis(5-bromothiophen-2-yl)-2,4-dimethylpenta-1,4-dien-3-one
 and (<i>E</i>)-4-(5-bromothiophen-2-yl)-1,3-diphenylbut-3-en-2-one
;
_journal_coeditor_code           BG2578
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              199
_journal_page_last               202
_journal_paper_doi               10.1107/S205698901600058X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C20 H15 Br O S'
_chemical_formula_moiety         'C20 H15 Br O S'
_chemical_formula_sum            'C20 H15 Br O S'
_chemical_formula_weight         383.29
_chemical_name_systematic
;
(<i>E</i>)-4-(5-Bromothiophen-2-yl)-1,3-diphenylbut-3-en-2-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.510(3)
_cell_angle_beta                 97.673(3)
_cell_angle_gamma                101.956(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5879(4)
_cell_length_b                   8.5361(6)
_cell_length_c                   14.0970(8)
_cell_measurement_reflns_used    3038
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.191
_cell_measurement_theta_min      2.488
_cell_volume                     867.58(9)
_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) and DIAMOND (Brandenburg,
2010)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.955
_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  0.0249
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_min         2.489
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  0.4560
_exptl_absorpt_correction_T_min  0.3065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.856
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0571P)^2^+0.3404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                3040
_reflns_number_total             4363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg2578sup1.cif
_cod_data_source_block           II
_cod_database_code               2241478
_cod_database_fobs_code          2241478
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.476
_shelx_hkl_checksum              68351
_shelx_res_checksum              42464