(2<i>E</i>)-1-(3-Bromophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
Jasinski, Jerry P.; Butcher, Ray J.; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N.; Acta Crystallographica Section E 66 (2010) o2936–o2937; doi:10.1107/S1600536810041292

data_2227816
_publ_section_title
;
 (2<i>E</i>)-1-(3-Bromophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           LX2178
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2936
_journal_page_last               o2937
_journal_paper_doi               10.1107/S1600536810041292
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H14 Br N O5'
_chemical_formula_moiety         'C17 H14 Br N O5'
_chemical_formula_sum            'C17 H14 Br N O5'
_chemical_formula_weight         392.20
_chemical_name_systematic
;
(2<i>E</i>)-1-(3-Bromophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8547(2)
_cell_length_b                   8.3205(2)
_cell_length_c                   27.1509(6)
_cell_measurement_reflns_used    8339
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.9455
_cell_measurement_theta_min      4.8827
_cell_volume                     1548.54(7)
_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 0.991
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Diffractometer with Ruby Gemini detector'
_diffrn_measurement_method       '\w scans'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9914
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.09
_diffrn_reflns_theta_min         5.56
_exptl_absorpt_coefficient_mu    3.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.420
_refine_ls_abs_structure_details 'Flack (1983), 1228 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+1.5041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3011
_reflns_number_total             3069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2178.cif
_cod_data_source_block           I
_cod_database_code               2227816
_cod_database_fobs_code          2227816