(2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one
Jasinski, Jerry P.; Butcher, Ray J.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 67 (2011) o352–o353; doi:10.1107/S1600536811000353

data_2229165
_publ_section_title
;
 (2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one
;
_journal_coeditor_code           NG5098
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o352
_journal_page_last               o353
_journal_paper_doi               10.1107/S1600536811000353
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H12 Br N O2'
_chemical_formula_moiety         'C15 H12 Br N O2'
_chemical_formula_sum            'C15 H12 Br N O2'
_chemical_formula_weight         318.17
_chemical_name_systematic
;
(2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.892(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3402(13)
_cell_length_b                   3.8906(2)
_cell_length_c                   27.5826(17)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.9947
_cell_measurement_theta_min      4.6625
_cell_volume                     2584.4(3)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            3978
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.09
_diffrn_reflns_theta_min         6.02
_exptl_absorpt_coefficient_mu    4.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+6.6225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                2431
_reflns_number_total             2556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5098.cif
_cod_data_source_block           I
_cod_original_cell_volume        2584.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229165
_cod_database_fobs_code          2229165