Crystal structures of (2<i>E</i>)-1-(3-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (2<i>E</i>)-1-(3-bromothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
Naik, Vasant S.; Shettigar, Venkataraya; Berglin, Tyler S.; Coburn, Jillian S.; Jasinski, Jerry P.; Yathirajan, Hemmige S.; Acta Crystallographica Section E 71 (2015) 966–972; doi:10.1107/S2056989015013420

data_2240959
_publ_section_title
;
 Crystal structures of
 (2<i>E</i>)-1-(3-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
 and
 (2<i>E</i>)-1-(3-bromothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              966
_journal_page_last               972
_journal_paper_doi               10.1107/S2056989015013420
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H13 Br O3 S'
_chemical_formula_moiety         'C15 H13 Br O3 S'
_chemical_formula_sum            'C15 H13 Br O3 S'
_chemical_formula_weight         353.22
_chemical_name_systematic
;
(2<i>E</i>)-1-(3-Bromothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.957(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4748(7)
_cell_length_b                   8.3853(3)
_cell_length_c                   25.0214(9)
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4180
_cell_measurement_theta_min      5.5440
_cell_volume                     2820.4(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5523
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.395
_diffrn_reflns_theta_min         3.541
_exptl_absorpt_coefficient_mu    5.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.378
_refine_diff_density_min         -2.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0864P)^2^+41.1386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                2399
_reflns_number_total             2690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5448sup1.cif
_cod_data_source_block           II
_cod_database_code               2240959
_cod_database_fobs_code          2240959
_shelx_hkl_checksum              92501
_shelx_res_checksum              8295
_shelxl_version_number           2014/6