(<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromophenyl)prop-2-en-1-one
Li, Hongqi; Sreevidya, T. V.; Narayana, B.; Sarojini, B. K.; Yathirajan, H. S.; Acta Crystallographica Section E 64 (2008) o2387–; doi:10.1107/S1600536808037446

data_2220082
_publ_section_title
;
 (<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromophenyl)prop-2-en-1-one
;
_journal_coeditor_code           BI2315
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2387
_journal_paper_doi               10.1107/S1600536808037446
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H11 Br O3'
_chemical_formula_moiety         'C16 H11 Br O3'
_chemical_formula_sum            'C16 H11 Br O3'
_chemical_formula_weight         331.16
_chemical_name_systematic
;
(<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromophenyl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 100.658(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.237(3)
_cell_length_b                   8.1811(17)
_cell_length_c                   11.717(2)
_cell_measurement_reflns_used    3007
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.88
_cell_volume                     1341.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6752
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.069
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0.0063(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.3973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                1869
_reflns_number_total             2362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2315.cif
_cod_data_source_block           I
_cod_original_cell_volume        1341.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220082
_cod_database_fobs_code          2220082