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#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001983.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_2001983
loop_
_publ_author_name
'Maverick, E.'
'Chiefari, J.'
'Lightner, D. A.'
_publ_section_title
;
 Structure of 6-(3,3-dimethyl-2-oxo-2,3-dihydro-5-furanyl)-2-pyridone
 at 145 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              338
_journal_page_last               340
_journal_paper_doi               10.1107/S0108270192005675
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H11 N O3'
_chemical_formula_weight         205.21
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.370(10)
_cell_angle_beta                 102.630(10)
_cell_angle_gamma                102.830(10)
_cell_formula_units_Z            2
_cell_length_a                   5.7250(10)
_cell_length_b                   9.0380(10)
_cell_length_c                   10.401(2)
_cell_volume                     494.67(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_F_000             216
_[local]_cod_data_source_file    st1000.cif
_[local]_cod_data_source_block   st1000_structure_1_of_1
_[local]_cod_chemical_formula_sum_orig 'C11 H11 N1 O3'
_cod_original_cell_volume        494.67
_cod_database_code               2001983
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .1863(2) .86028(13) .47144(11) .019
C2 .1602(3) .91758(16) .35781(13) .019
C3 -.0859(3) .86850(16) .26620(13) .020
C4 -.2758(3) .77012(16) .29180(14) .022
C5 -.2376(3) .71094(17) .40869(14) .022
C6 -.0042(3) .76023(16) .49782(13) .019
O7 .34280(19) 1.00708(13) .34007(10) .027
O1' -.13092(18) .59026(12) .63594(10) .023
C2' -.0523(3) .56669(17) .76325(14) .021
C3' .1846(2) .69505(16) .84528(13) .019
C4' .2385(3) .77820(16) .73956(13) .020
C5' .0519(3) .71668(16) .62578(14) .019
C6' .3872(3) .62356(18) .90501(15) .027
C7' .1217(3) .79942(19) .96092(16) .030
O8' -.1668(2) .46039(13) .79612(11) .029
H1 .3546 .8965 .5365 ?
H3 -.1018 .9195 .1809 ?
H4 -.4616 .7363 .2250 ?
H5 -.3799 .6341 .4353 ?
H4' .4009 .8701 .7499 ?
H6'A .5461 .7202 .9655 ?
H6'B .4390 .5539 .8247 ?
H6'C .3258 .5513 .9691 ?
H7'A .2884 .8932 1.0158 ?
H7'B .0664 .7310 1.0289 ?
H7'C -.0260 .8486 .9218 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 N1 C6 123.80(10)
N1 C2 O7 120.20(10)
C2 C3 C4 120.90(10)
C4 C5 C6 118.00(10)
N1 C6 C5' 116.90(10)
C2' O1' C5' 107.20(10)
O1' C2' O8' 121.20(10)
C2' C3' C4' 101.10(10)
C2' C3' C7' 107.90(10)
C4' C3' C7' 112.30(10)
C3' C4' C5' 109.00(10)
C6 C5' C4' 132.50(10)
N1 H1 O7 171
N1 C2 C3 115.70(10)
C3 C2 O7 124.20(10)
C3 C4 C5 121.20(10)
N1 C6 C5 120.40(10)
C5 C6 C5' 122.70(10)
O1' C2' C3' 109.40(10)
C3' C2' O8' 129.40(10)
C2' C3' C6' 110.60(10)
C4' C3' C6' 114.70(10)
C6' C3' C7' 109.80(10)
C6 C5' O1' 114.60(10)
O1' C5' C4' 112.80(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.373(2)
C2 O7 1.245(2)
C5 C6 1.369(2)
O1' C5' 1.406(2)
C3' C4' 1.497(2)
C4' C5' 1.332(2)
N1 C6 1.368(2)
C3 C4 1.355(2)
C6 C5' 1.451(2)
C2' C3' 1.523(2)
C3' C6' 1.525(2)
C2 C3 1.434(2)
C4 C5 1.416(2)
O1' C2' 1.376(2)
C2' O8' 1.191(2)
C3' C7' 1.536(2)