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_2240958
_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          'C14 H11 Br O2 S'
_chemical_formula_moiety         'C14 H11 Br O2 S'
_chemical_formula_sum            'C14 H11 Br O2 S'
_chemical_formula_weight         323.20
_chemical_name_systematic
;
(2<i>E</i>)-1-(3-Bromothiophen-2-yl)-3-(2-methoxyphenyl)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
_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                76.561(3)
_cell_angle_beta                 89.989(3)
_cell_angle_gamma                78.836(3)
_cell_formula_units_Z            8
_cell_length_a                   11.2517(4)
_cell_length_b                   14.5397(6)
_cell_length_c                   16.7857(6)
_cell_measurement_reflns_used    5217
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.9370
_cell_measurement_theta_min      4.6290
_cell_volume                     2617.45(18)
_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 0.998
_diffrn_measured_fraction_theta_max 0.983
_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  0.0374
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19842
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.266
_diffrn_reflns_theta_min         4.009
_exptl_absorpt_coefficient_mu    5.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                4573
_reflns_number_total             9990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5448sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2617.44(17)
_cod_database_code               2240958
_cod_database_fobs_code          2240958
_shelx_hkl_checksum              9868
_shelx_res_checksum              61495
_shelxl_version_number           2014/6