#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000826.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_2000826
loop_
_publ_author_name
'Yamaguchi, K.'
'Matsumura, G.'
'Tanno, M.'
'Sueyoshi, S.'
'Miyata, N.'
_publ_section_title
;
 Structure of N-aryl-N-nitrosoureas
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1051
_journal_page_last               1054
_journal_paper_doi               10.1107/S0108270191012908
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H21 N3 O2'
_chemical_formula_weight         359.43
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6390(10)
_cell_length_b                   10.1850(10)
_cell_length_c                   7.851(4)
_cell_volume                     1003.3(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54050
_exptl_absorpt_coefficient_mu    0.588
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             380
_cod_data_source_file            as0547.cif
_cod_data_source_block           as0547c
_cod_original_cell_volume        1003.3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000826
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .2332(2) .4962(5) .9171(4)
C(2) .3483(3) .4965(5) .9296(5)
O(3) .3954(2) .4002 .9918(4)
N(4) .3932(2) .6035(4) .8736(4)
N(5) .1813(3) .5327(5) .7648(4)
O(6) .0843(2) .5175(5) .7519(4)
C(7) .1809(3) .4340(5) 1.0492(5)
C(8) .1458(3) .3045(6) 1.0307(6)
C(9) .0959(4) .2521(7) 1.1630(8)
C(10) .0824(4) .3245(8) 1.3057(8)
C(11) .1169(5) .4509(9) 1.3219(7)
C(12) .1657(4) .5088(7) 1.1906(6)
C(13) .1582(10) .2250(8) .8740(14)
C(14) .3400(4) .7323(5) .8383(8)
C(15) .2892(3) .7847(5) .9883(6)
C(16) .3449(4) .7887(6) 1.1501(7)
C(17) .2954(5) .8383(7) 1.2854(9)
C(18) .1915(6) .8832(7) 1.2572(13)
C(19) .1378(5) .8794(7) 1.0984(12)
C(20) .1862(4) .8310(6) .9643(9)
C(21) .5086(3) .6003(6) .8621(5)
C(22) .5336(3) .6051(5) .6792(5)
C(23) .4763(3) .5319(6) .5501(6)
C(24) .5076(5) .5287(8) .3870(6)
C(25) .5951(5) .5978(8) .3510(7)
C(26) .6515(4) .6722(8) .4773(7)
C(27) .6201(3) .6762(6) .6413(6)
H(9) .070(4) .148(6) 1.159(7)
H(10) .045(4) .279(6) 1.399(6)
H(11) .106(4) .508(7) 1.421(7)
H(12) .197(4) .606(6) 1.206(6)
H(13A) .177(5) .276(8) .750(8)
H(13B) .207(6) .190(10) .910(12)
H(13C) .130(5) .119(7) .894(8)
H(14A) .286(4) .719(5) .730(7)
H(14B) .392(4) .792(6) .799(7)
H(16) .427(4) .763(6) 1.168(6)
H(17) .340(4) .822(6) 1.403(7)
H(18) .157(4) .917(6) 1.353(8)
H(19) .060(5) .909(7) 1.077(7)
H(20) .145(5) .832(6) .848(8)
H(21A) .543(4) .678(6) .931(6)
H(21B) .540(3) .517(6) .924(6)
H(23) .396(4) .494(6) .586(6)
H(24) .468(4) .480(6) .294(7)
H(25) .607(4) .596(6) .210(7)
H(26) .727(4) .733(6) .449(6)
H(27) .669(4) .722(5) .749(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) N(5) 1.345(5)
N(1) C(2) 1.447(5)
N(1) C(7) 1.443(6)
C(2) O(3) 1.219(5)
C(2) N(4) 1.328(7)
N(4) C(14) 1.485(7)
N(4) C(21) 1.472(5)
N(5) O(6) 1.227(5)
C(7) C(8) 1.394(8)
C(7) C(12) 1.378(8)
C(8) C(9) 1.385(8)
C(9) C(10) 1.368(10)
c(8) C(13) 1.497(12)
C(10) C(11) 1.360(12)
C(11) C(12) 1.394(9)
