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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001106.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_2001106
loop_
_publ_author_name
'Mori, Y.'
'Hayakawa, A.'
'Maeda, K.'
_publ_section_title
;
 Structure of photostable 1-(hydroxyalkyl)-2(1H)-pyrazinones
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              123
_journal_page_last               126
_journal_paper_doi               10.1107/S0108270191007904
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C19 H18 N2 O2'
_chemical_formula_weight         306.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.19(2)
_cell_angle_beta                 96.89(2)
_cell_angle_gamma                106.40(2)
_cell_formula_units_Z            2
_cell_length_a                   9.939(2)
_cell_length_b                   10.043(2)
_cell_length_c                   9.603(3)
_cell_volume                     807.8(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             324
_cod_data_source_file            as0499.cif
_cod_data_source_block           as0499b
_cod_original_cell_volume        807.9(4)
_cod_database_code               2001106
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .2703(2) .1496(2) .4187(2)
C(2) .2388(2) .2742(3) .5229(2)
C(3) .0862(2) .2499(3) .4919(3)
N(4) -.0162(2) .1284(2) .3756(2)
C(5) .0207(2) .0123(2) .2695(2)
C(6) .1634(2) .0212(2) .2904(2)
O(7) .3342(2) .3912(2) .6323(2)
C(8) -.1035(2) -.1196(2) .1362(3)
C(9) -.0956(3) -.1875(3) -.0202(3)
C(10) -.2171(3) -.3066(3) -.1399(3)
C(11) -.3466(3) -.3592(3) -.1055(4)
C(12) -.3549(3) -.2931(3) .0483(4)
C(13) -.2351(2) -.1738(3) .1690(3)
C(14) .2072(2) -.1019(2) .1776(2)
C(15) .1622(3) -.2513(3) .1651(3)
C(16) .1933(3) -.3684(3) .0494(4)
C(17) .2662(3) -.3376(4) -.0526(4)
C(18) .3110(3) -.1906(4) -.0404(3)
C(19) .2821(3) -.0720(3) .0738(3)
C(20) .4226(2) .1582(3) .4597(3)
C(21) .5273(2) .2675(3) .4165(3)
C(22) .6822(3) .2809(3) .4691(3)
O(23) .6891(2) .1309(3) .4009(3)
H(3) .060(3) .332(3) .567(3)
H(9) -.003(3) -.151(3) -.050(3)
H(10) -.206(3) -.351(3) -.251(4)
H(11) -.423(3) -.439(3) -.186(4)
H(12) -.447(4) -.326(4) .076(4)
H(13) -.243(3) -.123(3) .279(3)
H(15) .115(3) -.267(3) .240(3)
H(16) .159(3) -.467(4) .047(4)
H(17) .286(4) -.422(2) -.130(4)
H(18) .363(4) -.165(4) -.112(4)
H(19) .310(3) .032(4) .077(4)
H(201) .418(3) .048(3) .404(3)
H(202) .447(3) .201(3) .580(3)
H(211) .521(3) .374(3) .467(3)
H(212) .500(3) .231(3) .302(4)
H(221) .760(3) .356(3) .437(3)
H(222) .715(4) .329(4) .588(4)
H(23) .780(5) .134(4) .379(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.391(3)
N(1) C(6) 1.385(3)
N(1) C(20) 1.486(3)
C(2) C(3) 1.440(4)
C(2) O(7) 1.226(3)
C(3) N(4) 1.297(4)
N(4) C(5) 1.375(3)
C(5) C(6) 1.380(3)
C(5) C(8) 1.491(3)
C(6) C(14) 1.487(3)
C(8) C(9) 1.395(4)
C(8) C(13) 1.393(4)
C(9) C(10) 1.391(4)
C(3) H(3) 0.97(3)
C(9) H(9) 1.01(3)
C(10) H(10) 1.01(4)
C(11) H(11) 0.91(3)
C(12) H(12) 0.99(4)
C(13) H(13) 0.99(3)
C(15) H(15) 0.94(3)
C(16) H(16) 0.94(4)
C(17) H(17) 0.96(4)
C(10) C(11) 1.380(5)
C(11) C(12) 1.374(5)
C(12) C(13) 1.386(5)
C(14) C(15) 1.388(4)
C(14) C(19) 1.390(4)
C(15) C(16) 1.389(5)
C(16) C(17) 1.386(6)
C(17) C(18) 1.366(6)
C(18) C(19) 1.379(5)
C(20) C(21) 1.514(4)
C(21) C(22) 1.511(5)
C(22) O(23) 1.401(5)
C(18) H(18) 0.98(4)
C(19) H(19) 0.99(4)
C(20) H(201) 0.99(3)
C(20) H(202) 1.02(3)
C(21) H(211) 1.00(3)
C(21) H(212) 0.98(4)
C(22) H(221) 1.09(3)
C(22) H(222) 1.01(4)
O(23) H(23) 0.95(5)
