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_2241055
_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          'C15 H13 Br O2 S'
_chemical_formula_moiety         'C15 H13 Br O2 S'
_chemical_formula_sum            'C15 H13 Br O2 S'
_chemical_formula_weight         337.21
_chemical_name_systematic
;
(2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-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           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 92.618(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5498(7)
_cell_length_b                   7.5069(4)
_cell_length_c                   11.1574(5)
_cell_measurement_reflns_used    4590
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.753
_cell_measurement_theta_min      3.272
_cell_volume                     1384.72(11)
_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 0.998
_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  0.0372
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.272
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.113
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.430
_refine_ls_extinction_coef       0.0142(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                3189
_reflns_number_total             4040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5193sup1.cif
_cod_data_source_block           IV
_cod_database_code               2241055
_cod_database_fobs_code          2241055
_shelx_estimated_absorpt_t_min   0.265
_shelx_estimated_absorpt_t_max   0.465
_shelx_hkl_checksum              62652
_shelx_res_checksum              40493
_shelxl_version_number           2.014