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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000456.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_2000456
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_paper_doi               10.1107/S0108270192003378
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H14 O3'
_chemical_formula_weight         242.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.27(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0350(10)
_cell_length_b                   9.427(2)
_cell_length_c                   20.918(5)
_cell_volume                     1177.7(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             512
_cod_data_source_file            ab0274.cif
_cod_data_source_block           ab0274b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1177.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000456
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .1049(3) .6228(2) .46470(10)
O2 .2931(3) .5174(2) .57910(10)
O4 .92101(3) .8020(3) .56450(10)
C1 .2881(5) .6731(3) .48780(10)
C2 .4045(5) .6161(3) .5495(2)
C3 .6134(5) .6555(3) .5755(2)
C4 .7307(5) .7633(3) .5421(2)
C5 .7244(5) .9281(4) .4474(2)
C6 .6156(6) .9903(3) .3921(2)
C7 .3972(5) .9508(4) .3677(2)
C8 .2909(5) .8477(4) .3994(2)
C9 .3994(5) .7854(3) .45480(10)
C10 .6179(5) .8266(3) .48010(10)
C11 .7289(5) .5941(4) .6382(2)
C12 .6739(5) .6771(3) .6957(2)
C13 .8087(5) .7590(4) .7356(2)
C14 1.0517(5) .7875(4) .7292(2)
C15 .7273(5) .8350(4) .7905(2)
H2 .825(5) .504(3) .446(2)
H5 .124(5) .049(4) .5360(10)
H6 .301(4) -.068(4) .6290(10)
H7 .690(5) .003(3) .6730(10)
H8 .858(5) .182(3) .618(2)
H12 .487(5) .335(4) .2970(10)
H111 .324(5) .504(3) .3590(10)
H112 .110(5) .408(4) .3630(10)
H141 -.081(5) .111(3) .2700(10)
H142 -.103(5) .246(3) .3100(10)
H143 -.152(5) .253(3) .2320(10)
H151 .187(5) .190(3) .1650(10)
H152 .428(5) .184(3) .2050(10)
H153 .251(5) .059(3) .2090(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 C2 119.3(3)
O1 C1 C9 122.1(3)
C2 C1 C9 118.5(2)
O2 C2 C1 116.4(2)
O2 C2 C3 120.1(3)
C1 C2 C3 123.5(3)
C2 C3 C4 118.9(3)
C2 C3 C11 122.1(3)
C4 C3 C11 118.9(3)
O4 C4 C3 120.7(3)
O4 C4 C10 119.6(3)
C3 C4 C10 119.7(2)
C6 C5 C10 120.6(3)
C5 C6 C7 120.4(3)
C6 C7 C8 119.4(3)
C7 C8 C9 120.3(3)
C1 C9 C8 120.5(3)
C1 C9 C10 119.2(3)
C8 C9 C10 120.4(3)
C4 C10 C5 121.1(3)
C4 C10 C9 120.1(3)
C5 C10 C9 118.8(3)
C3 C11 C12 111.5(3)
C11 C12 C13 128.0(3)
C12 C13 C14 124.2(3)
C12 C13 C15 121.4(3)
C14 C13 C15 114.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.237(3)
O2 C2 1.350(4)
O4 C4 1.232(3)
C1 C2 1.477(4)
C1 C9 1.478(4)
C2 C3 1.352(4)
C3 C4 1.471(5)
C3 C11 1.510(4)
C4 C10 1.499(4)
C5 C6 1.376(4)
C5 C10 1.387(5)
C6 C7 1.394(4)
C7 C8 1.385(5)
C8 C9 1.378(4)
C9 C10 1.404(4)
C11 C12 1.512(5)
C12 C13 1.326(4)
C13 C14 1.515(4)
C13 C15 1.496(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 3884