Some chalcones derived from thiophene-3-carbaldehyde: synthesis and crystal structures
Vu Quoc, Trung; Tran Thi Thuy, Duong; Dang Thanh, Thuan; Phung Ngoc, Thanh; Nguyen Thien, Vuong; Nguyen Thuy, Chinh; Van Meervelt, Luc; Acta Crystallographica Section E 75 (2019) 957–963; doi:10.1107/S2056989019007503

data_2242973
_publ_section_title
;
 Some chalcones derived from thiophene-3-carbaldehyde: synthesis and
 crystal structures
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              957
_journal_page_last               963
_journal_paper_doi               10.1107/S2056989019007503
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C13 H9 Br O S'
_chemical_formula_moiety         'C13 H9 Br O S'
_chemical_formula_sum            'C13 H9 Br O S'
_chemical_formula_weight         293.17
_chemical_name_systematic
;
1-(4-Bromophenyl)-3-(thiophen-3-yl)prop-1-en-3-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.081(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1245(7)
_cell_length_b                   14.2016(13)
_cell_length_c                   5.8809(4)
_cell_measurement_reflns_used    4399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2580
_cell_measurement_theta_min      2.9020
_cell_volume                     1167.94(15)
_computing_cell_refinement
;
CrysAlisPro  (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro  (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro  (Rigaku OD, 2018)
;
_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, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12050
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.869
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2392
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0407P)^2^+0.7623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                1683
_reflns_number_total             2392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5905sup1.cif
_cod_data_source_block           4
_cod_original_cell_volume        1167.93(15)
_cod_database_code               2242973
_cod_database_fobs_code          2242973
_shelx_estimated_absorpt_t_min   0.321
_shelx_estimated_absorpt_t_max   0.838