2-Cyano-<i>N</i>-furfuryl-3-(2-furyl)acrylamide
Pomés Hernández, R.; Duque Rodríguez, J.; Novoa de Armas, H.; Toscano, R. A.; Acta Crystallographica Section C 52 (1996) 203–205; doi:10.1107/S0108270195008560

data_2004329
_publ_section_title
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 2-Cyano-<i>N</i>-furfuryl-3-(2-furyl)acrylamide
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              203
_journal_page_last               205
_journal_paper_doi               10.1107/S0108270195008560
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C13 H10 N2 O3'
_chemical_formula_weight         242.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                94.13(2)
_cell_angle_beta                 93.79(2)
_cell_angle_gamma                93.60(2)
_cell_formula_units_Z            2
_cell_length_a                   5.311(1)
_cell_length_b                   9.495(1)
_cell_length_c                   11.442(2)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    298
_cell_measurement_theta_max      19
_cell_measurement_theta_min      11.5
_cell_volume                     572.92(16)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1987)'
_computing_data_collection       'XSCANS (Siemens, 1982)'
_computing_data_reduction        SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (direct methods)'
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2268
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      1.39
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1292
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.54
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.000413F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1292
_reflns_number_total             2028
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1126.cif
_cod_data_source_block           ab1126a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.000413F^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)+0.000413F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        572.9(3)
_cod_database_code               2004329