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_2241477
_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          'C15 H12 Br2 O S2'
_chemical_formula_moiety         'C15 H12 Br2 O S2'
_chemical_formula_sum            'C15 H12 Br2 O S2'
_chemical_formula_weight         432.19
_chemical_name_systematic
' (1<i>E</i>,4<i>E</i>)-1,5-Bis(5-bromothiophen-2-yl)-2,4-dimethylpenta-1,4-dien-3-one'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.239(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.564(2)
_cell_length_b                   6.3581(7)
_cell_length_c                   15.962(2)
_cell_measurement_reflns_used    3021
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.421
_cell_measurement_theta_min      2.549
_cell_volume                     1621.9(3)
_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 0.999
_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  0.0585
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.645
_exptl_absorpt_coefficient_mu    5.247
_exptl_absorpt_correction_T_max  0.115
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0913P)^2^+0.2774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                2012
_reflns_number_total             4051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg2578sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1622.0(4)
_cod_database_code               2241477
_cod_database_fobs_code          2241477
_shelx_estimated_absorpt_t_min   0.145
_shelx_estimated_absorpt_t_max   0.228
_shelx_hkl_checksum              9473
_shelx_res_checksum              64986
_shelxl_version_number           2014/6