8-[(<i>E</i>)-4-Methoxybenzylidene]-4-(4-methoxyphenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-5,6,7,8-tetrahydro-4<i>H</i>-chromen-2-ylamine
N. Srinivasan; M. Subha Nandhini; R. Ranjithkumar; S. Perumal; R. V. Krishnakumar; Acta Crystallographica Section E 63 (2007) o3750–o3750; doi:10.1107/S1600536807038093

data_2215043
_publ_section_title
8-[(<i>E</i>)-4-Methoxybenzylidene]-4-(4-methoxyphenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-5,6,7,8-tetrahydro-4<i>H</i>-chromen-2-ylamine
_journal_coeditor_code           CF2131
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3750
_journal_page_last               o3750
_journal_paper_doi               10.1107/S1600536807038093
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H29 N3 O4'
_chemical_formula_moiety         'C32 H29 N3 O4'
_chemical_formula_sum            'C32 H29 N3 O4'
_chemical_formula_weight         519.58
_chemical_name_systematic
;
8-[(<i>E</i>)-4-Methoxybenzylidene]-4-(4-Methoxyphenyl)-3-
(3-phenyl-1,2,4-oxadiazol-5-yl)-5,6,7,8-tetrahydro-4<i>H</i>-chromen-2-amine
;
_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                91.07(2)
_cell_angle_beta                 98.45(2)
_cell_angle_gamma                104.10(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5014(3)
_cell_length_b                   11.3187(4)
_cell_length_c                   11.6458(4)
_cell_measurement_reflns_used    4468
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1325.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2004b)'
_computing_data_collection       'APEX2 (Bruker, 2004a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         9546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0543
_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^)+(0.088P)^2^+0.2805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                6512
_reflns_number_total             9546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2131.cif
_cod_data_source_block           I
_cod_database_code               2215043
_cod_database_fobs_code          2215043