(<i>E</i>)-1-(3-Bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
Escobar, Carlos A.; Trujillo, Alexander; Howard, Judith A. K.; Fuentealba, Mauricio; Acta Crystallographica Section E 68 (2012) o887–; doi:10.1107/S1600536812006836

data_2233796
_publ_section_title
;
 (<i>E</i>)-1-(3-Bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           FJ2515
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o887
_journal_paper_doi               10.1107/S1600536812006836
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H15 Br O3'
_chemical_formula_moiety         'C17 H15 Br O3'
_chemical_formula_sum            'C17 H15 Br O3'
_chemical_formula_weight         347.20
_chemical_name_systematic
;
(<i>E</i>)-1-(3-Bromophenyl)-3-(3,4-dimethoxyphenyl)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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.219(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7946(5)
_cell_length_b                   3.93730(10)
_cell_length_c                   29.8209(10)
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.9645
_cell_measurement_theta_min      2.5523
_cell_volume                     1418.54(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3 Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12861
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0190P)^2^+1.5139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                2895
_reflns_number_total             3429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2515.cif
_cod_data_source_block           I
_cod_original_cell_volume        1418.54(8)
_cod_database_code               2233796
_cod_database_fobs_code          2233796