#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2004277
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year       1995
_journal_page_first     2587
_journal_page_last     2593
_publ_section_title
;
Structural Investigation of Dihydrooxazinones
;
_chemical_formula_sum     'C16 H21 N O4'
_chemical_formula_weight     291.3
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,y+1/2,-z'
_cell_length_a     8.5120(10)
_cell_length_b     9.3750(10)
_cell_length_c     10.6070(10)
_cell_angle_alpha     90
_cell_angle_beta     105.490(10)
_cell_angle_gamma     90
_cell_volume     815.7(5)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.186
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .6908(2) .3379 .4698(2) .0630(10)
C(2) .5808(3) .2757(3) .3722(3) .0440(10)
C(3) .4603(3) .3661(3) .2746(3) .0430(10)
N(4) .4959(3) .5180(3) .2750(2) .0480(10)
C(5) .6015(3) .5677(3) .3712(3) .0510(10)
C(6) .7012(3) .4912(4) .4882(3) .0520(10)
O(21) .5789(3) .1481(3) .3684(2) .0640(10)
C(31) .2949(3) .3502(5) .3054(3) .0650(10)
O(51) .6351(3) .7082(3) .3808(2) .0680(10)
C(52) .5449(6) .7974(4) .2759(4) .098(2)
C(61) .8819(4) .5273(5) .5258(4) .0780(10)
C(62) .9717(6) .4485(6) .6504(4) .122(2)
C(63) .9577(6) .5039(7) .4133(5) .114(2)
C(1') .4493(3) .3131(4) .1355(3) .0460(10)
O(1') .3226(2) .3861(3) .0439(2) .0590(10)
C(2') .6087(3) .3235(4) .0978(3) .0420(10)
C(3') .6550(4) .4485(4) .0503(3) .0570(10)
C(4') .7999(4) .4577(5) .0153(3) .072(2)
C(5') .8990(4) .3416(7) .0268(3) .081(2)
C(6') .8550(4) .2158(6) .0748(3) .076(2)
C(7') .7112(4) .2074(6) .1106(3) .0590(10)
H(6) .6548 .5223 .5567 .080
H(31A) .2585 .2530 .2937 .080
H(31B) .2168 .4106 .2476 .080
H(31C) .3059 .3786 .3943 .080
H(52A) .5756 .8940 .3011 .120
H(52B) .4302 .7855 .2659 .120
H(52C) .5691 .7768 .1944 .120
H(61) .8908 .6275 .5450 .080
H(62A) 1.0850 .4733 .6805 .150
H(62B) .9612 .3471 .6385 .150
H(62C) .9165 .4782 .7140 .150
H(63A) .9021 .5546 .3355 .150
H(63B) .9442 .4032 .3981 .150
H(63C) 1.0716 .5273 .4357 .150
H(1') .4247 .2130 .1337 .080
H(1'0) .330(5)   .4730(12) .066(4)   .080
H(3') .5859 .5309 .0416 .080
H(4') .8307 .5459
                 -0.0174 .080
H(5') .9996 .3477 .0025 .080
H(6') .9241 .1336 .0826 .080
H(7') .6821 .1194 .1447 .080
_cod_database_code 2004277