#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000455.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_2000455
loop_
_publ_author_name
'Larsen, I. K.'
'Andersen, L. A.'
'Pedersen, B. F.'
_publ_section_title
;
 Structures of two crystalline modifications of lapachol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2009
_journal_page_last               2013
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H14 O3'
_chemical_formula_weight         242.26
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.82(2)
_cell_angle_beta                 98.32(2)
_cell_angle_gamma                90.32(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9600(10)
_cell_length_b                   9.569(2)
_cell_length_c                   10.679(2)
_cell_volume                     598.2(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             256
_[local]_cod_data_source_file    ab0274.cif
_[local]_cod_data_source_block   ab0274a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .8997(2) .13160(10) .07430(10)
O2 .7028(2) .00040(10) -.15140(10)
O4 .0799(2) .29300(10) -.12140(10)
C1 .7166(3) .1761(2) .0297(2)
C2 .5947(3) .1068(2) -.0928(2)
C3 .3854(3) .1420(2) -.1435(2)
C4 .2701(3) .2589(2) -.0773(2)
C5 .2883(3) .4475(2) .1083(2)
C6 .4027(3) .5212(2) .2186(2)
C7 .6195(3) .4839(2) .2671(2)
C8 .7225(3) .3709(2) .2062(2)
C9 .6082(3) .2970(2) .0947(2)
C1O .3908(3) .3357(2) .0445(2)
C11 .2654(3) .0663(2) -.2671(2)
C12 .3323(3) .1249(2) -.3820(2)
C13 .2010(3) .1929(2) -.4650(2)
C14 -.0430(3) .2250(2) -.4581(2)
C15 .2910(3) .2422(2) -.5777(2)
H2 .830(3) -.016(2) -.103(2)
H5 .137(3) .473(2) .074(2)
H6 .328(3) .602(2) .262(2)
H7 .703(3) .535(2) .344(2)
H8 .867(3) .342(2) .238(2)
H12 .490(3) .110(2) -.394(2)
H111 .307(3) -.037(2) -.269(2)
H112 .105(3) .071(2) -.267(2)
H141 -.103(3) .205(2) -.379(2)
H142 -.142(3) .175(2) -.529(2)
H143 -.071(3) .324(2) -.470(2)
H151 .203(3) .197(2) -.662(2)
H152 .460(3) .221(2) -.579(2)
H153 .276(3) .345(2) -.575(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.225(2)
O2 C2 1.347(2)
O4 C4 1.225(2)
C1 C2 1.481(2)
C1 C9 1.479(2)
C2 C3 1.348(2)
C3 C4 1.478(2)
C3 C11 1.508(2)
C4 C1O 1.498(2)
C5 C6 1.384(2)
C5 C1O 1.392(2)
C6 C7 1.387(2)
C7 C8 1.387(2)
C8 C9 1.394(2)
C9 C1O 1.398(2)
C11 C12 1.511(3)
C12 C13 1.328(2)
C13 C14 1.498(3)
C13 C15 1.509(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 C2 119.80(10)
O1 C1 C9 122.50(10)
C2 C1 C9 117.70(10)
O2 C2 C1 115.90(10)
O2 C2 C3 120.40(10)
C1 C2 C3 123.70(10)
C2 C3 C4 119.40(10)
C2 C3 C11 121.80(10)
C4 C3 C11 118.80(10)
O4 C4 C3 120.70(10)
O4 C4 C1O 120.50(10)
C3 C4 C1O 118.90(10)
C6 C5 C1O 120.20(10)
C5 C6 C7 120.4(2)
C6 C7 C8 120.20(10)
C7 C8 C9 119.5(2)
C1 C9 C8 119.80(10)
C1 C9 C1O 119.80(10)
C8 C9 C1O 120.50(10)
C4 C1O C5 120.30(10)
C4 C1O C9 120.60(10)
C5 C1O C9 119.20(10)
C3 C11 C12 112.30(10)
C11 C12 C13 127.0(2)
C12 C13 C14 124.5(2)
C12 C13 C15 120.9(2)
C14 C13 C15 114.60(10)
_cod_database_code 2000455