(2<i>E</i>,2'<i>E</i>)-Dimethyl 2,2'-[(phenylazanediyl)bis(methylene)]bis(3-phenylacrylate)
Sabari, V.; Selvakumar, R.; Bakthadoss, M.; Aravindhan, S.; Acta Crystallographica Section E 68 (2012) o2265–; doi:10.1107/S1600536812029042

data_2235374
_publ_section_title
;
 (2<i>E</i>,2'<i>E</i>)-Dimethyl
 2,2'-[(phenylazanediyl)bis(methylene)]bis(3-phenylacrylate)
;
_journal_coeditor_code           BT5946
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2265
_journal_paper_doi               10.1107/S1600536812029042
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H27 N O4'
_chemical_formula_moiety         'C28 H27 N O4'
_chemical_formula_sum            'C28 H27 N O4'
_chemical_formula_weight         441.51
_chemical_name_systematic
;
(2<i>E</i>,2'<i>E</i>)-Dimethyl
2,2'-[(phenylazanediyl)bis(methylene)]bis(3-phenylacrylate)
;
_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           SHELXL-97
_cell_angle_alpha                101.131(2)
_cell_angle_beta                 106.039(2)
_cell_angle_gamma                114.8170(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9099(2)
_cell_length_b                   11.7327(2)
_cell_length_c                   12.4079(4)
_cell_measurement_reflns_used    5710
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      1.83
_cell_volume                     1176.86(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 1997)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15565
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0521P)^2^+0.1829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                3683
_reflns_number_total             5710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5946.cif
_cod_data_source_block           I
_cod_original_cell_volume        1176.86(5)
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_database_code               2235374
_cod_database_fobs_code          2235374