Methyl 2-(2-{1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(dimethylamino)vinyloxy}phenyl)-3-(dimethylamino)acrylate
Wang, Hai-Bo; Pu, Yue-Qing; Chen, Jia-Hui; Wang, Jin-Tang; Acta Crystallographica Section E 61 (2005) o3879–o3880; doi:10.1107/S1600536805034197

data_2207394
_publ_section_title
;Methyl
 2-(2-{1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(dimethylamino)vinyloxy}phenyl)-3-(dimethylamino)acrylate
;
_journal_coeditor_code           WW6426
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3879
_journal_page_last               o3880
_journal_paper_doi               10.1107/S1600536805034197
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H25 Cl N4 O4'
_chemical_formula_moiety         'C24 H25 Cl N4 O4'
_chemical_formula_sum            'C24 H25 Cl N4 O4'
_chemical_formula_weight         468.93
_chemical_name_systematic
;
Methyl 2-(2-{1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-
(dimethylamino)vinyloxy}phenyl)-3-(dimethylamino)acrylate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.088(3)
_cell_length_b                   8.3060(17)
_cell_length_c                   17.358(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     2307.7(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4653
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^+0.9P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                2364
_reflns_number_total             4491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6426.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207394
_cod_database_fobs_code          2207394