#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2007789
loop_
_publ_author_name
'Duque Rodr\'iguez, Julio'
'Pom\'es Hern\'andez, Ram\'on'
'Punte, Graciela'
'Hechevarr\'ia, Gustavo'
'Su\'arez Navarro, Margarita'
'Verdecia Reyes, Yamila'
'Ochoa Rodr\'iguez, Estael'
'Pita Mieres, Beatriz'
_publ_section_title
;
5-Oxo-4-phenyl-1,2,3,4,5,7-hexahydrofuro[3,4-b]-2(1H)-pyridone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1642
_journal_page_last               1644
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     ' C13 H11 N O3'
_chemical_formula_sum            'C13 H11 N O3'
_chemical_formula_weight         229.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2970(10)
_cell_length_b                   6.9490(10)
_cell_length_c                   13.732(2)
_cell_measurement_temperature    293
_cell_volume                     1077.4(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.413
_refine_ls_R_factor_obs          0.054
_refine_ls_wR_factor_obs         0.088
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig ' C13 H11 N O3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               2007789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.053(3) 0.025(2) 0.034(2) 0.003(2) 0.002(2) 0.004(2)
O6 0.056(2) 0.037(2) 0.0328(18) -0.0003(18) -0.0053(16) 0.0019(18)
O2 0.070(2) 0.042(2) 0.044(2) -0.011(2) -0.0043(18) -0.0001(19)
O5 0.066(2) 0.029(2) 0.050(2) -0.0042(19) -0.0037(18) -0.0012(18)
C7 0.050(3) 0.036(3) 0.038(3) 0.001(3) -0.004(3) 0.004(3)
C7a 0.035(3) 0.032(3) 0.030(3) 0.003(2) 0.003(2) 0.001(2)
C4a 0.034(2) 0.030(3) 0.035(3) 0.000(3) 0.000(2) 0.000(2)
C5 0.034(3) 0.036(3) 0.038(3) -0.001(3) 0.001(2) -0.001(2)
C2 0.034(3) 0.041(3) 0.038(3) -0.004(3) 0.001(2) 0.005(3)
C3 0.045(3) 0.040(3) 0.032(3) 0.004(3) 0.003(2) -0.000(3)
C4 0.040(3) 0.034(3) 0.031(3) 0.011(3) -0.003(2) -0.001(2)
C1' 0.039(3) 0.026(2) 0.041(3) 0.000(3) -0.005(2) 0.001(2)
C2' 0.045(3) 0.051(4) 0.055(4) 0.015(3) 0.003(3) -0.001(3)
C3' 0.050(4) 0.064(4) 0.079(5) 0.010(4) 0.008(4) -0.004(3)
C4' 0.035(3) 0.057(4) 0.090(5) -0.014(4) -0.011(3) 0.001(3)
C5' 0.059(4) 0.061(4) 0.071(5) -0.006(4) -0.026(4) 0.010(3)
C6' 0.049(4) 0.062(4) 0.044(4) 0.011(3) -0.007(3) 0.001(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
N1 0.3488(4) -0.1986(6) 0.2268(3) 0.0373(15) aniso . . N
O6 0.4066(3) 0.1757(5) 0.4059(2) 0.0418(11) aniso . . O
O2 0.3006(3) -0.3322(5) 0.0820(2) 0.0518(12) aniso . . O
O5 0.3618(3) 0.4494(5) 0.3288(2) 0.0482(13) aniso . . O
C7 0.4086(5) -0.0267(8) 0.3837(4) 0.0416(19) aniso . . C
C7a 0.3636(4) -0.0347(7) 0.2810(3) 0.0320(15) aniso . . C
C4a 0.3383(4) 0.1417(6) 0.2478(3) 0.0326(15) aniso . . C
C5 0.3670(4) 0.2756(8) 0.3252(4) 0.0362(17) aniso . . C
C2 0.3233(4) -0.1871(7) 0.1279(3) 0.0376(18) aniso . . C
C3 0.3363(4) 0.0101(7) 0.0842(4) 0.0389(19) aniso . . C
C4 0.2883(4) 0.1751(7) 0.1467(3) 0.0353(15) aniso . . C
C1' 0.1532(4) 0.1799(6) 0.1402(3) 0.0354(16) aniso . . C
C2' 0.0835(4) 0.1018(8) 0.2100(4) 0.051(2) aniso . . C
C3' -0.0392(5) 0.1005(9) 0.1973(5) 0.064(2) aniso . . C
C4' -0.0910(5) 0.1754(9) 0.1151(5) 0.061(2) aniso . . C
C5' -0.0231(6) 0.2547(9) 0.0448(5) 0.064(2) aniso . . C
C6' 0.0990(5) 0.2566(8) 0.0574(4) 0.052(2) aniso . . C
H1 0.347(4) -0.313(7) 0.253(3) 0.040(15) iso . N1 H
H7A 0.487(4) -0.074(6) 0.389(3) 0.050(14) iso . C7 H
H7B 0.358(4) -0.095(7) 0.436(3) 0.059(15) iso . C7 H
H3A 0.293(3) 0.013(6) 0.023(3) 0.034(12) iso . C3 H
H3B 0.426(4) 0.023(6) 0.073(3) 0.044(12) iso . C3 H
H4A 0.318(3) 0.298(6) 0.116(3) 0.028(11) iso . C4 H
H2' 0.116(4) 0.047(8) 0.272(4) 0.070(17) iso . C2' H
H3' -0.084(5) 0.047(9) 0.248(4) 0.09(2) iso . C3' H
H4' -0.177(4) 0.170(7) 0.106(4) 0.067(16) iso . C4' H
H5' -0.056(5) 0.296(9) -0.012(4) 0.10(2) iso . C5' H
H6' 0.148(4) 0.300(7) 0.003(3) 0.050(15) iso . C6' H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C7a 1.368(6) yes
N1 C2 1.380(6) yes
N1 H1 0.87(4) no
O6 C7 1.440(6) yes
O6 C5 1.370(6) yes
O2 C2 1.212(6) yes
O5 C5 1.210(6) yes
C7 C7a 1.483(7) yes
C7 H7A 0.95(4) no
C7 H7B 1.04(4) no
C7a C4a 1.336(6) yes
C4a C5 1.441(7) yes
C4a C4 1.499(6) yes
C2 C3 1.505(7) yes
C3 C4 1.541(7) yes
C3 H3A 0.97(3) no
C3 H3B 1.03(4) no
C4 C1' 1.527(6) yes
C4 H4A 1.02(3) no
C1' C2' 1.372(7) yes
C1' C6' 1.380(7) yes
C2' C3' 1.391(8) yes
C2' H2' 0.99(5) no
C3' C4' 1.360(10) yes
C3' H3' 0.95(5) no
C4' C5' 1.370(10) yes
C4' H4' 0.98(4) no
C5' C6' 1.384(9) yes
C5' H5' 0.90(6) no
C6' H6' 0.98(4) no