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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101415.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_2101415
loop_
_publ_author_name
'Bertolasi, V.'
'Gilli, P.'
'Ferretti, V.'
'Gilli, G.'
_publ_section_title
;
 Intermolecular N--H^{···^}O hydrogen bonds
 assisted by resonance. Heteroconjugated systems as
 hydrogen-bond-strengthening functional groups
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1107/S0108768195004009
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H11 N O2'
_chemical_formula_weight         225.25
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4690(10)
_cell_length_b                   15.783(2)
_cell_length_c                   9.0030(10)
_cell_volume                     1203.4(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             926
_cod_data_source_file            na0069.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C14 H11 N1 O2'
_cod_database_code               2101415
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N .5 .5 .0
O .4320(2) .42028(9) -.2012(2)
C1 .4111(2) .43890(10) -.0713(2)
C2 .2890(2) .39450(10) .0189(2)
C3 .2108(3) .4328(2) .1355(3)
C4 .0927(3) .3879(2) .2103(3)
C5 .0567(3) .3076(2) .1713(3)
C6 .1348(3) .26900(10) .0578(3)
C7 .2486(2) .31280(10) -.0191(2)
H1N .5 .5 .091(3)
H3 .235(2) .4850(10) .159(2)
H4 .052(3) .417(2) .291(4)
H5 -.030(4) .278(2) .231(3)
H6 .106(3) .211(2) .034(3)
H7 .297(3) .2920(10) -.090(2)
