Ethyl 3-(4-methoxyphenyl)-2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)propanoate
Sugumar, P.; Sankari, S.; Manisankar, P.; Ponnuswamy, M. N.; Acta Crystallographica Section E 68 (2012) o2347–; doi:10.1107/S1600536812028322

data_2235744
_publ_section_title
;
 Ethyl
 3-(4-methoxyphenyl)-2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)propanoate
;
_journal_coeditor_code           BT5929
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2347
_journal_paper_doi               10.1107/S1600536812028322
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H24 N2 O3 Se'
_chemical_formula_moiety         'C26 H24 N2 O3 Se'
_chemical_formula_sum            'C26 H24 N2 O3 Se'
_chemical_formula_weight         491.43
_chemical_name_systematic
;
Ethyl
3-(4-methoxyphenyl)-2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)propanoate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.280(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8187(4)
_cell_length_b                   12.8241(5)
_cell_length_c                   16.1837(6)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.79
_cell_volume                     2366.16(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22954
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            'white crystalline'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.2327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                3015
_reflns_number_total             5918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5929.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235744
_cod_database_fobs_code          2235744