#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005532.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_2005532
_publ_section_title
;
2-(1-Hydroxy-4,4-dimethyl-2-oxobutyl)-4-methoxy-1-naphtholactone
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2510
_journal_page_last               2512
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C18 H18 O4'
_chemical_formula_moiety         'C18 H18 O4'
_chemical_formula_structural     'C18 H18 O4'
_chemical_formula_sum            'C18 H18 O4'
_chemical_formula_weight         298.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 97.360(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   11.3530(10)
_cell_length_b                   9.5860(10)
_cell_length_c                   14.0950(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1521.3(2)
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      1.31
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2005532
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'
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
C1 1 0.11053(13) 0.1567(2) 0.81573(10) 0.0395(4)
C2 1 0.01857(13) 0.0552(2) 0.81507(11) 0.0411(4)
C3 1 -0.0895(2) 0.0650(2) 0.75226(14) 0.0555(5)
C4 1 -0.1768(2) -0.0311(3) 0.7541(2) 0.0677(6)
C5 1 -0.1617(2) -0.1426(3) 0.8182(2) 0.0711(6)
C6 1 -0.0589(2) -0.1576(2) 0.87928(14) 0.0575(5)
C7 1 0.03367(13) -0.0594(2) 0.87900(11) 0.0430(4)
C8 1 0.14371(14) -0.0716(2) 0.93861(11) 0.0446(4)
C9 1 0.22975(14) 0.0273(2) 0.93801(11) 0.0436(4)
C10 1 0.21414(13) 0.1467(2) 0.87842(10) 0.0384(4)
C11 1 0.31398(14) 0.2559(2) 0.88365(11) 0.0457(4)
C12 1 0.2643(2) 0.4060(2) 0.8689(2) 0.0566(5)
C13 1 0.1581(2) 0.4277(2) 0.92131(15) 0.0596(5)
C14 1 0.0346(2) 0.4148(2) 0.8671(2) 0.0671(6)
C15 1 0.0867(2) 0.2684(2) 0.74184(12) 0.0505(4)
C16 1 0.2652(2) -0.2143(3) 1.0494(2) 0.0711(6)
C17 1 0.3922(2) 0.2523(3) 0.9813(2) 0.0687(6)
C18 1 0.3928(2) 0.2233(3) 0.8058(2) 0.0635(5)
O1 1 0.15382(12) -0.18795(14) 0.99422(10) 0.0651(4)
O2 1 0.16670(14) 0.4510(2) 1.00634(11) 0.0829(5)
O3 1 0.03371(12) 0.38682(14) 0.76707(10) 0.0681(4)
O4 1 0.10405(14) 0.2549(2) 0.66025(9) 0.0732(4)
H3 1 -0.1035(20) 0.1445(26) 0.7049(17) 0.083(7)
H4 1 -0.2540(21) -0.0213(24) 0.7077(16) 0.081(7)
H5 1 -0.2212(25) -0.2060(30) 0.8175(18) 0.101(8)
H6 1 -0.0415(16) -0.2326(21) 0.9251(13) 0.053(5)
H9 1 0.3030(17) 0.0128(19) 0.9796(12) 0.051(5)
H12A 1 0.3253(18) 0.4718(23) 0.8945(14) 0.066(6)
H12B 1 0.2473(17) 0.4280(22) 0.8009(16) 0.068(6)
H14A 1 -0.0057(22) 0.5037(28) 0.8688(18) 0.095(7)
H14B 1 -0.0081(19) 0.3364(25) 0.8957(15) 0.076(6)
H16A 1 0.3287(21) -0.2113(25) 1.0091(17) 0.083(7)
H16B 1 0.2545(20) -0.3054(28) 1.0765(17) 0.084(7)
H16C 1 0.2835(20) -0.1463(29) 1.0990(19) 0.090(8)
H17A 1 0.4482(20) 0.3304(26) 0.9838(16) 0.080(6)
H17B 1 0.4364(24) 0.1598(32) 0.9902(19) 0.105(9)
H17C 1 0.3413(22) 0.2706(25) 1.0333(18) 0.087(7)
H18A 1 0.4551(19) 0.2930(22) 0.8088(14) 0.069(6)
H18B 1 0.4289(21) 0.1277(28) 0.8203(16) 0.085(7)
H18C 1 0.3442(20) 0.2257(24) 0.7401(17) 0.081(7)