#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000825.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_2000825
loop_
_publ_author_name
'Yamaguchi, K.'
'Matsumura, G.'
'Tanno, M.'
'Sueyoshi, S.'
'Miyata, N.'
_publ_section_title
;
 Structure of <i>N</i>-aryl-<i>N</i>-nitrosoureas
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1051
_journal_page_last               1054
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H21 N3 O2'
_chemical_formula_weight         263.34
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8540(10)
_cell_length_b                   9.0710(10)
_cell_length_c                   11.808(4)
_cell_volume                     1482.9(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54050
_exptl_absorpt_coefficient_mu    0.614
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             568
_[local]_cod_data_source_file    as0547.cif
_[local]_cod_data_source_block   as0547b
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_cod_original_cell_volume        1482.9(3)
_cod_database_code               2000825
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) 1.00700(10) .50360(10) .29370(10)
C(2) .99180(10) .6514(2) .24180(10)
O(3) .92920(10) .66410(10) .16830(10)
N(4) 1.05340(10) .75370(10) .27990(10)
N(5) .95010(10) .4517(2) .37230(10)
O(6) .89290(10) .54410(10) .40860(10)
C(7) 1.07840(10) .4073(2) .25010(10)
C(8) 1.09250(10) .4030(2) .13530(10)
C(9) 1.16310(10) .3121(2) .0936(2)
C(10) 1.22010(10) .2244(2) .16620(10)
C(11) 1.20390(10) .2300(2) .2809(2)
C(12) 1.13410(10) .3207(2) .32450(10)
C(13) 1.2975(2) .1272(3) .1212(2)
C(14) 1.05590(10) .8967(2) .2174(2)
C(15) .9638(2) .9848(3) .2284(2)
C(16) 1.0830(2) .8741(3) .0955(2)
C(17) 1.12290(10) .7318(2) .3769(2)
C(18) 1.2250(2) .7192(4) .3376(3)
C(19) 1.1100(2) .8521(3) .4658(2)
H(8) 1.0530(10) .464(2) .081(2)
H(9) 1.1720(10) .306(2) .014(2)
H(11) 1.2460(10) .173(2) .335(2)
H(12) 1.1250(10) .327(2) .408(2)
H(13A) 1.289(2) .107(3) .047(2)
H(13B) 1.3070(10) .036(3) .166(2)
H(13C) 1.361(2) .170(3) .130(2)
H(14) 1.1110(10) .947(2) .257(2)
H(15A) .9070(10) .943(3) .189(2)
H(15B) .9490(10) .994(3) .306(2)
H(15C) .974(2) 1.073(3) .197(2)
H(16A) 1.034(2) .823(3) .050(2)
H(16B) 1.147(2) .821(3) .093(2)
H(16C) 1.0890(10) .962(3) .056(2)
H(17) 1.1060(10) .633(2) .414(2)
H(18A) 1.230(2) .652(3) .277(2)
H(18B) 1.247(2) .810(3) .299(2)
H(18C) 1.259(2) .704(3) .393(2)
H(19A) 1.155(2) .826(3) .531(2)
H(19B) 1.038(2) .859(3) .483(2)
H(19C) 1.127(2) .941(3) .440(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) N(5) 1.327(2)
N(1) C(2) 1.487(2)
N(1) C(7) 1.429(2)
C(2) O(3) 1.210(2)
C(2) N(4) 1.328(2)
N(4) C(14) 1.494(2)
N(4) C(17) 1.482(3)
N(5) O(6) 1.240(2)
C(7) C(8) 1.377(3)
C(7) C(12) 1.391(3)
C(8) C(9) 1.384(3)
C(9) C(10) 1.393(3)
C(10) C(13) 1.500(3)
C(11) C(12) 1.383(3)