Structure of <i>N</i>-(2-furylmethyl)-α-cyano-2-furanacrylamide. Addendum
Durruthy Carbonell, O.; Hernandez, R. A.; Roque Infante, E. M.; Au-Alvarez, O.; Acta Crystallographica Section C 52 (1996) 1318–1318; doi:10.1107/S010827019501612X

data_2004825
_publ_section_title
;
 Structure of <i>N</i>-(2-furylmethyl)-\a-cyano-2-furanacrylamide.
 Addendum
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1318
_journal_page_last               1318
_journal_paper_doi               10.1107/S010827019501612X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C13 H10 N2 O3'
_chemical_formula_weight         242.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source
'International Tables Vol III Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                94.1(2)
_cell_angle_beta                 93.8(2)
_cell_angle_gamma                93.6(2)
_cell_formula_units_Z            2
_cell_length_a                   5.3050(10)
_cell_length_b                   9.486(2)
_cell_length_c                   11.437(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     571.5(3)
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0052
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2585
_diffrn_reflns_theta_max         30.60
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.166
_refine_ls_extinction_coef       0.141(11)
_refine_ls_extinction_method
;
SHELXL-93 (Sheldrick, 1993) with Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
;
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2324
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.0953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1003
_reflns_number_observed          2283
_reflns_number_total             2325
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1319.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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^)+(0.0559P)^2^+0.0953P] 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^)+(0.0559P)^2^+0.0953P] 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        571.5(2)
_cod_database_code               2004825