Methyl 2-(2-{1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(dimethylamino)vinyloxy}phenyl)-3-(dimethylamino)acrylate
Chen, Jia-Hui; Wang, Hai-Bo; Pu, Yue-Qing; Wang, Jin-Tang; Acta Crystallographica Section E 60 (2004) o2070–o2072; doi:10.1107/S160053680402611X

data_2204521
_publ_section_title
;Methyl
 2-(2-{1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(dimethylamino)vinyloxy}phenyl)-3-(dimethylamino)acrylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2070
_journal_page_last               o2072
_journal_paper_doi               10.1107/S160053680402611X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C26 H30 N4 O6'
_chemical_formula_moiety         'C26 H30 N4 O6'
_chemical_formula_sum            'C26 H30 N4 O6'
_chemical_formula_weight         494.54
_chemical_name_systematic
;
Methyl 2-(2-{1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-
(dimethylamino)vinyloxy}phenyl)-3-(dimethylamino)acrylate
;
_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
_cell_angle_alpha                107.66(3)
_cell_angle_beta                 97.50(3)
_cell_angle_gamma                95.15(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6500(17)
_cell_length_b                   10.700(2)
_cell_length_c                   14.817(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1283.4(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5386
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
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_refine_diff_density_min         -0.313
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.13P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                2308
_reflns_number_total             5030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1283.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2204521
_cod_database_fobs_code          2204521