#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004329
loop_
_publ_author_name
'Pomés Hernández, R.'
'Duque Rodríguez, J.'
'Novoa de Armas, H.'
'Toscano, R. A.'
_publ_section_title
;
 2-Cyano-N-furfuryl-3-(2-furyl)acrylamide
;
_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       θ/2θ
_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/[σ²(F)+0.000413F²]'
_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
;
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 
;
_cod_original_cell_volume        572.9(3)
_cod_database_code               2004329
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .7583(3) .4082(2) .9034(2) .053(1)
O(2) 1.1503(4) -.2717(2) .6210(2) .051(1)
O(3) .4448(4) .0676(2) .6728(2) .054(1)
N(1) .6267(4) .1025(2) .8564(2) .044(1)
N(2) 1.0973(5) -.1199(2) .8928(2) .056(1)
C(2) .5213(5) .3524(3) .8661(2) .039(1)
C(3) .3935(6) .4511(3) .8163(2) .049(1)
C(4) .5545(6) .5763(3) .8226(2) .052(1)
C(5) .7701(6) .5463(3) .8749(3) .054(1)
C(6) .4526(6) .2055(3) .8949(3) .047(1)
C(7) .6084(5) .0412(2) .7466(2) .040(1)
C(8) .8017(5) -.0619(2) .7180(2) .037(1)
C(9) .8099(5) -.1139(3) .6054(2) .041(1)
C(10) .9719(5) -.2092(3) .5535(2) .040(1)
C(11) .9904(6) -.2519(3) .4391(2) .054(1)
C(12) 1.1859(6) -.3433(3) .4338(3) .058(1)
C(13) 1.2765(6) -.3522(3) .5441(3) .058(1)
C(14) .9726(5) -.0980(2) .8120(2) .040(1)
H(1) .739(5) .084(3) .904(2) .005(1)
H(2) .237(5) .438(3) .788(2) .005(1)
H(3) .516(5) .665(3) .792(2) .005(1)
H(4) .927(5) .597(3) .895(2) .005(1)
H(5) .277(5) .177(3) .858(2) .005(1)
H(6) .456(5) .204(3) .979(2) .005(1)
H(7) .692(5) -.080(3) .551(2) .005(1)
H(8) .891(5) -.222(3) .381(2) .005(1)
H(9) 1.242(5) -.388(3) .365(2) .005(1)
H(10) 1.411(5) -.401(3) .580(2) .005(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) O(1) C(5) 106.3(2) yes
C(6) N(1) C(7) 121.9(2) yes
O(1) C(2) C(6) 117.1(2) yes
C(2) C(3) C(4) 107.7(3) yes
O(1) C(5) C(4) 110.5(3) yes
O(3) C(7) N(1) 122.4(2) yes
N(1) C(7) C(8) 116.4(2) yes
C(7) C(8) C(14) 118.0(2) yes
C(8) C(9) C(10) 130.8(2) yes
O(2) C(10) C(11) 109.0(2) yes
C(10) C(11) C(12) 107.6(3) yes
O(2) C(13) C(12) 111.4(3) yes
N(1) C(7) H(1) 120.9(2) no
C(4) C(5) H(3) 126.7(2) no
C(6) N(1) H(5) 109.6(2) no
C(9) C(8) H(7) 116.0(2) no
C(12) C(11) H(9) 126.3(2) no
C(9) C(10) H(7) 113.1(2) no
C(11) C(12) H(8) 129.7(2) no
C(10) O(2) C(13) 105.7(2) yes
O(1) C(2) C(3) 109.0(2) yes
C(3) C(2) C(6) 133.7(2) yes
C(3) C(4) C(5) 106.4(3) yes
N(1) C(6) C(2) 114.3(2) yes
O(3) C(7) C(8) 121.2(2) yes
C(7) C(8) C(9) 118.6(2) yes
C(9) C(8) C(14) 123.4(2) yes
O(2) C(10) C(9) 120.9(2) yes
C(9) C(10) C(11) 130.1(3) yes
C(11) C(12) C(13) 106.3(3) yes
N(2) C(14) C(8) 174.3(3) yes
C(3) C(4) H(2) 128.0(2) no
C(5) O(1) H(4) 114.9(2) no
C(6) N(1) H(6) 106.0(2) no
C(11) C(10) H(8) 122.7(2) no
C(10) O(2) H(10) 114.6(2) no
C(12) C(13) H(9) 127.4(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.364(3) yes
O(2) C(10) 1.374(3) yes
O(3) C(7) 1.221(3) yes
N(1) C(7) 1.342(3) yes
C(2) C(3) 1.331(4) yes
C(3) C(4) 1.414(4) yes
C(7) C(8) 1.498(4) yes
C(8) C(14) 1.435(3) yes
C(10) C(11) 1.353(4) yes
C(12) C(13) 1.331(4) yes
O(1) C(5) 1.372(3) yes
O(2) C(13) 1.361(4) yes
N(1) C(6) 1.453(4) yes
N(2) C(14) 1.140(3) yes
C(2) C(6) 1.485(4) yes
C(4) C(5) 1.314(4) yes
C(8) C(9) 1.350(3) yes
C(9) C(10) 1.415(4) yes
C(11) C(12) 1.396(4) yes
N(1) H(1) 0.82(3) no
C(4) H(3) 0.96(3) no
C(6) H(5) 1.00(3) no
C(9) H(7) 0.94(3) no
C(12) H(9) 0.94(3) no
C(3) H(2) 0.87(2) no
C(5) H(4) 0.94(2) no
C(6) H(6) 0.96(3) no
C(11) H(8) 0.89(3) no
C(13) H(10) 0.95(3) no
