Structures of 1,1-diphenyl-2-aza-1,3-butadienes. I. 3-Cyano-4-(<i>n</i>-methoxyphenyl)-1,1-diphenyl-2-aza-1,3-butadienes (<i>n</i> = 2, 3, 4)
Angelova, O.; Macíček, J.; Dryanska, V.; Acta Crystallographica Section C 49 (1993) 1813–1818; doi:10.1107/S0108270193003695

data_2001342
_publ_section_title
;
 Structures of 1,1-diphenyl-2-aza-1,3-butadienes. I.
 3-Cyano-4-(<i>n</i>-methoxyphenyl)-1,1-diphenyl-2-aza-1,3-butadienes
 (<i>n</i> = 2, 3, 4)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1813
_journal_page_last               1818
_journal_paper_doi               10.1107/S0108270193003695
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     '(C6 H5)2 C N C (C N) C H (C7 H7 O)'
_chemical_formula_sum            'C23 H18 N2 O'
_chemical_formula_weight         338.41
_chemical_melting_point          .99E-99
_chemical_name_systematic
3-cyano-4-(3-methoxyphenyl)-1,1-diphenyl-2-aza-1,3-butadiene
_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_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 100.130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2160(10)
_cell_length_b                   7.7060(10)
_cell_length_c                   23.933(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    292
_cell_measurement_theta_max      19.86
_cell_measurement_theta_min      18.18
_cell_volume                     1854.7(4)
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous-scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_number            4154
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.125
_refine_ls_goodness_of_fit_obs   1.606
_refine_ls_hydrogen_treatment    ' H-atom parameters refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1951
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.161
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.040F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1951
_reflns_number_total             3927
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            ka1035.cif
_cod_data_source_block           3MOPD
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.040F)^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
(0.040F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1854.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H18 N2 O1'
_cod_database_code               2001342