(<i>E</i>)-2-[2-(4-Bromobenzoylmethylene)imidazolidin-1-yl]ethyl 4-bromobenzoate
Chu-Yi Yu; Xue-Ning Yuan; Li-Ben Wang; Zhi-Tang Huang; Acta Crystallographica Section E 63 (2007) o3057–o3057; doi:10.1107/S1600536807025974

data_2214148
_publ_section_title
;
 (<i>E</i>)-2-[2-(4-Bromobenzoylmethylene)imidazolidin-1-yl]ethyl
 4-bromobenzoate
;
_journal_coeditor_code           DN2178
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3057
_journal_page_last               o3057
_journal_paper_doi               10.1107/S1600536807025974
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H18 Br2 N2 O3'
_chemical_formula_moiety         'C20 H18 Br2 N2 O3'
_chemical_formula_sum            'C20 H18 Br2 N2 O3'
_chemical_formula_weight         494.18
_chemical_melting_point          449
_chemical_name_systematic
;
(<i>E</i>)-2-[2-(4-Bromobenzoylmethylene)imidazolidin-1-yl]ethyl
4-bromobenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.635(10)
_cell_angle_beta                 105.108(11)
_cell_angle_gamma                96.700(9)
_cell_formula_units_Z            2
_cell_length_a                   7.3733(15)
_cell_length_b                   11.117(2)
_cell_length_c                   12.954(2)
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.93
_cell_volume                     972.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2003)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4924
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  0.3300
_exptl_absorpt_correction_T_min  0.2918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0744P)^2^+0.4017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                2404
_reflns_number_total             3389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2178.cif
_cod_data_source_block           I
_cod_database_code               2214148
_cod_database_fobs_code          2214148