#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004773.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_2004773
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1022
_journal_page_last     1024
_publ_section_title
;
Ipriflavone, an Antiostheophorotic Agent
;
_chemical_formula_sum     'C18 H16 O3'
_chemical_formula_weight     280.31
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a     7.000(4)
_cell_length_b     30.605(5)
_cell_length_c     7.151(3)
_cell_angle_alpha     90.00
_cell_angle_beta     110.32(4)
_cell_angle_gamma     90.00
_cell_volume     1436.5(11)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.296
_exptl_crystal_density_meas     'not measured'
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 1  .3655(5)  .23117(11)  -.0704(5)  .0534(10)
O4 1 -0.1304(5)  .16407(12)  -.0474(6)  .0634(11)
O7 1  .0520(5)  .36750(11)  -.0305(6)  .0576(10)
C2 1  .3586(8)  .1870(2)  -.0723(7)  .0479(12)
H2 1  .4732(8)  .1724(2)  -.0773(7)  .078(6)
C3 1  .2020(7)  .1624(2)  -.0675(7)  .0477(12)
C4 1  .0184(8)  .1842(2)  -.0567(7)  .0474(12)
C4A 1  .0269(7)  .2319(2)  -.0577(7)  .0446(12)
C5 1 -0.1351(7)  .2577(2)  -.0514(8)  .0504(13)
H5 1 -0.2538(7)  .2442(2)  -.0503(8)  .078(6)
C6 1 -0.1240(8)  .3020(2)  -.0470(8)  .0517(13)
H6 1 -0.2351(8)  .3184(2)  -.0451(8)  .078(6)
C7 1  .0550(8)  .3232(2)  -.0452(7)  .0480(12)
C8 1  .2163(7)  .2988(2)  -.0576(7)  .0496(13)
H8 1  .3332(7)  .3123(2)  -.0634(7)  .078(6)
C8A 1  .1989(7)  .2536(2)  -.0612(7)  .0436(12)
C9 1  .2165(7)  .1143(2)  -.0643(8)  .0504(13)
C10 1  .1701(8)  .0900(2)  .0787(9)  .061(2)
H10 1  .1268(8)  .1044(2)  .1713(9)  .078(6)
C11 1  .1867(10)  .0455(2)  .0865(11)  .074(2)
H11 1  .1549(10)  .0300(2)  .1839(11)  .078(6)
C12 1  .2501(10)  .0234(2)  -.0489(12)  .082(2)
H12 1  .2615(10)  -.0069(2)  -.0436(12)  .078(6)
C13 1  .2970(10)  .0468(2) -0.1941(11)  .077(2)
H13 1  .3393(10)  .0321(2) -0.2867(11)  .078(6)
C14 1  .2811(9)  .0917(2) -0.2017(9)  .064(2)
H14 1  .3135(9)  .1071(2) -0.2988(9)  .078(6)
C15 1  .2343(8)  .3925(2)  -.0038(9)  .0551(14)
H15 1  .3540(8)  .3761(2)  .0790(9)  .062(16)
C16 1  .2521(10)  .4022(2) -0.2030(10)  .074(2)
H16A 1  .2658(10)  .3753(2) -0.2664(10)  .097(9)
H16B 1  .3698(10)  .4202(2) -0.1847(10)  .097(9)
H16C 1  .1323(10)  .4174(2) -0.2852(10)  .097(9)
C17 1  .2118(10)  .4337(2)  .1032(10)  .078(2)
H17A 1  .2005(10)  .4261(2)  .2293(10)  .097(9)
H17B 1  .0916(10)  .4491(2)  .0237(10)  .097(9)
H17C 1  .3290(10)  .4519(2)  .1248(10)  .097(9)
_cod_database_code 2004773