<i>n</i>-Butyl α-Cyano-4-[2-(4-pyridyl)ethenyl]cinnamate
Ohhara, Takashi; Hidehiro Uekusa; Yuji Ohashi; Shigehito Kondo; Masaki Hasegawa; Acta Crystallographica Section C 53 (1997) 1692–1694; doi:10.1107/S0108270197009475

data_2006657
_publ_section_title
;
 <i>n</i>-Butyl \a-Cyano-4-[2-(4-pyridyl)ethenyl]cinnamate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1692
_journal_page_last               1694
_journal_paper_doi               10.1107/S0108270197009475
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C21 H20 N2 O2'
_chemical_formula_sum            'C21 H20 N2 O2'
_chemical_formula_weight         332.401
_chemical_name_systematic
;
n-butyl alpha-cyano-4-[2-(4-pyridyl)ethenyl]cinnamate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                97.419(6)
_cell_angle_beta                 110.80(2)
_cell_angle_gamma                83.564(13)
_cell_formula_units_Z            4
_cell_length_a                   9.072(2)
_cell_length_b                   26.855(8)
_cell_length_c                   8.135(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1832.5(8)
_computing_cell_refinement       'SCALE  R-AXIS IICS Software'
_computing_data_collection       'OSCILL R-AXIS IICS Software (Rigaku, 1994)'
_computing_data_reduction        'SCALE R-AXIS IICS Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;SIR92 (Altomare et al., 1994) in TEXSAN (Molecular Structure Corporation,
 1995)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku R-AXIS IICS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15309
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.2048
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_obs          .0506
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.1876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1560
_refine_ls_wR_factor_obs         .1133
_reflns_number_observed          3934
_reflns_number_total             7744
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1061.cif
_cod_data_source_block           Sample1
_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:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.1876P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0639P)^2^+0.1876P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1832.5(9)
_cod_database_code               2006657