Methyl 3-[(<i>E</i>)-2-(4-bromobenzoylmethylidene)imidazolidin-1-yl]acrylate
Yu, Chu-Yi; Gao, Hong-Yun; Qiao, Yan; Acta Crystallographica Section E 62 (2006) o5443–o5444; doi:10.1107/S1600536806046101

data_2211285
_publ_section_title
;
 Methyl
 3-[(<i>E</i>)-2-(4-bromobenzoylmethylidene)imidazolidin-1-yl]acrylate
;
_journal_coeditor_code           BI2079
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5443
_journal_page_last               o5444
_journal_paper_doi               10.1107/S1600536806046101
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H15 Br N2 O3'
_chemical_formula_moiety         'C15 H15 Br N2 O3'
_chemical_formula_sum            'C15 H15 Br N2 O3'
_chemical_formula_weight         351.20
_chemical_name_systematic
;
Methyl 3-[(E)-2-(4-bromobenzoylmethylidene)imidazolidin-1-yl]acrylate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.307(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.819(4)
_cell_length_b                   20.899(5)
_cell_length_c                   9.994(2)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.90
_cell_volume                     2935.8(12)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8187
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.539
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.500
_refine_ls_abs_structure_details 'Flack (1983), with 1147 Friedel pairs'
_refine_ls_abs_structure_Flack   0.012(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                2440
_reflns_number_total             4154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2079.cif
_cod_data_source_block           I
_cod_original_cell_volume        2936.0(12)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2211285
_cod_database_fobs_code          2211285