(<i>E</i>)-1-(3-Methoxy-4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)ethene
Mullica, Donald F.; Pinney, Kevin G.; Mejia, Pilar; Rosenquist, Brent E.; Sappenfield, Eric L.; Acta Crystallographica Section C 54 (1998) 695–697; doi:10.1107/S0108270197019902

data_2007287
_publ_section_title
;
 (<i>E</i>)-1-(3-Methoxy-4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)ethene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              695
_journal_page_last               697
_journal_paper_doi               10.1107/S0108270197019902
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C18 H19 N1 O6'
_chemical_formula_structural     'C18 H19 N1 O6'
_chemical_formula_sum            'C18 H19 N O6'
_chemical_formula_weight         345.3
_chemical_melting_point          187.5(5)
_chemical_name_common
;
Trans-3-methoxy-4-nitro-3'4'5'-trimethoxy stilbene
;
_chemical_name_systematic
;
(E)-1-(3'-methoxy-4'-nitrophenyl)-2-(3'',4'',5''-trimethoxyphenyl) ethene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.027(3)
_cell_length_b                   12.1065(12)
_cell_length_c                   13.199(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      3.87
_cell_volume                     1689.9(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'CIFGEN (local program)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution
'SHELXTL-Plus (Sheldrick, 1989) (direct methods)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4F'
_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  0.013
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3299
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  120.0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular parallelepiped'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.241
_refine_ls_extinction_coef       0.0010(5)
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   1.805
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2234
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = 1/[\s^2^(F) + 0.0020F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.531
_refine_ls_wR_factor_ref         0.071
_reflns_number_observed          2234
_reflns_number_total             2967
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            sx1050.cif
_cod_data_source_block           PNY6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '187-188' was changed to '187.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '187-188' was changed to '187.5(5)' -
the average value was taken and precision was
estimated.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H19 N1 O6'
_cod_database_code               2007287