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#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101418.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_2101418
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            'C13 H13 N5 O'
_chemical_formula_weight         255.28
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.22(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.970(3)
_cell_length_b                   5.770(2)
_cell_length_c                   23.578(4)
_cell_volume                     2560.3(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_F_000             1072
_cod_data_source_file            na0069.cif
_cod_data_source_block           7
_cod_original_cell_volume        2560.0(10)
_cod_original_formula_sum        'C13 H13 N5 O1'
_cod_database_code               2101418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 .12140(10) -.1928(3) .45018(7)
N2 .15869(9) -.1567(3) .49845(8)
N3 .14506(9) .0344(3) .53048(7)
C4 .09350(10) .2022(4) .51716(9)
O4 .08558(8) .3618(3) .55039(6)
N5 -.00110(9) .2632(3) .43370(7)
N6 -.02356(9) .1478(3) .38415(7)
C7 .01830(10) -.0331(4) .38276(9)
C8 .06840(10) -.0363(4) .43220(9)
C9 .05400(10) .1536(4) .46324(8)
C10 .00900(10) -.2010(5) .33440(10)
C11 .19200(10) .0515(4) .58485(9)
C12 .25180(10) .2224(4) .58233(9)
C13 .29060(10) .2641(4) .64106(9)
C14 .34310(10) .1184(5) .66390(10)
C15 .37640(10) .1492(5) .71890(10)
C16 .35820(10) .3263(5) .75140(10)
C17 .3062(2) .4744(5) .72950(10)
C18 .2726(2) .4438(4) .67470(10)
H5N -.0240(10) .381(4) .4431(9)
H101 -.0310(10) -.163(5) .3080(10)
H102 .0110(10) -.365(5) .3460(10)
H103 .0500(10) -.196(5) .3130(10)
H111 .2110(10) -.113(3) .5942(8)
H112 .1613(9) .100(3) .6123(7)
H121 .2230(10) .364(4) .5658(9)
H122 .2840(10) .150(4) .5570(9)
H14 .3530(10) -.018(4) .6410(10)
H15 .4100(10) .039(5) .7350(10)
H16 .3810(10) .363(4) .7896(9)
H17 .2950(10) .599(5) .7510(10)
H18 .2320(10) .553(5) .6590(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 136694532