2-Acetyl-3-(5-cyano-2-furyl)propenenitrile
Viktor Vrábel; Július Sivý; Štefan Marchalín; Acta Crystallographica Section C 53 (1997) 1926–1927; doi:10.1107/S0108270197010809

data_2006748
_publ_contact_author
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      Dr Viktor Vr\'abel
      Department of Analytical Chemistry
      Faculty of Chemical Technology
      Slovak University of Technology
      Radlinsk\'eho 9
      812 37 Bratislava
      Slovakia
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_publ_section_title
;
 2-Acetyl-3-(5-cyano-2-furyl)propenenitrile
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1926
_journal_page_last               1927
_journal_paper_doi               10.1107/S0108270197010809
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C10 H6 N2 O2'
_chemical_formula_sum            'C10 H6 N2 O2'
_chemical_formula_weight         186.17
_chemical_name_systematic
;
 2-(Acetyl)-3-(5-cyano-2-furyl)propenenitrile
;
_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           SHEJXL
_cell_angle_alpha                69.10(8)
_cell_angle_beta                 64.97(5)
_cell_angle_gamma                72.96(7)
_cell_formula_units_Z            2
_cell_length_a                   7.634(4)
_cell_length_b                   8.243(9)
_cell_length_c                   8.507(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      12.4
_cell_volume                     446.7(7)
_computing_cell_refinement       'syntex P2~1~ software'
_computing_data_collection       'Syntex P2~1~ software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'SHELXL (Sheldrick, 1993), PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2062
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      1.390(10)
_exptl_crystal_density_method    'flotation in bromoform-hexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.138
_refine_ls_extinction_coef       0.029(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.941
_refine_ls_goodness_of_fit_obs   1.196
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_restrained_S_obs      1.196
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_obs          .0384
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0973
_refine_ls_wR_factor_obs         .0900
_reflns_number_observed          1161
_reflns_number_total             2062
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1486.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0549P)^2^] 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^)+(0.0549P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006748