The crystal structures of six (2<i>E</i>)-3-aryl-1-(5-halogenothiophen-2-yl)prop-2-en-1-ones
Naik, Vasant S.; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Smolenski, Victoria A.; Glidewell, Christopher; Acta Crystallographica Section E 71 (2015) 1093–1099; doi:10.1107/S2056989015015534

data_2241056
_publ_section_title
;
 The crystal structures of six
 (2<i>E</i>)-3-aryl-1-(5-halogenothiophen-2-yl)prop-2-en-1-ones
;
_journal_coeditor_code           SU5193
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1093
_journal_page_last               1099
_journal_paper_doi               10.1107/S2056989015015534
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H8 Br Cl O S'
_chemical_formula_moiety         'C13 H8 Br Cl O S'
_chemical_formula_sum            'C13 H8 Br Cl O S'
_chemical_formula_weight         327.60
_chemical_name_systematic
;
(2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(4-bromophenyl)prop-2-en-1-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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                75.250(10)
_cell_angle_beta                 81.446(8)
_cell_angle_gamma                70.281(12)
_cell_formula_units_Z            2
_cell_length_a                   6.0152(8)
_cell_length_b                   8.5691(12)
_cell_length_c                   13.1824(9)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.826
_cell_measurement_theta_min      3.204
_cell_volume                     617.08(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL-2014 and PLATON'
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6674
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_min         3.204
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       needle
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0428P)^2^+0.3839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2817
_reflns_number_total             3599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5193sup1.cif
_cod_data_source_block           V
_cod_original_cell_volume        617.09(14)
_cod_database_code               2241056
_cod_database_fobs_code          2241056
_shelx_estimated_absorpt_t_min   0.313
_shelx_estimated_absorpt_t_max   0.556
_shelx_hkl_checksum              40034
_shelx_res_checksum              92572
_shelxl_version_number           2.014