#------------------------------------------------------------------------------
#$Date: 2017-10-15 01:27:18 +0300 (Sun, 15 Oct 2017) $
#$Revision: 202021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/62/2006278.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_2006278
loop_
_publ_author_name
'Shankland, Norman'
'Wilson, Chick C.'
'Florence, Alastair J.'
'Cox, Philip J.'
_publ_section_title
;
Refinement of Ibuprofen at 100 K by Single-Crystal
Pulsed Neutron Diffraction
;
_journal_coeditor_code           BM1126
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              951
_journal_page_last               954
_journal_paper_doi               10.1107/S0108270197003193
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C13 H18 O2'
_chemical_formula_weight         206.3
_chemical_name_common            ibuprofen
_chemical_name_systematic        '2-(4-Isobutylphenyl)propanoic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.397(8)
_cell_length_b                   7.818(4)
_cell_length_c                   10.506(6)
_cell_measurement_temperature    100
_cell_volume                     1165.6(11)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.175
_refine_ls_R_factor_obs          .077
_refine_ls_wR_factor_obs         .053
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006278
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'-x, 1/2+y, 1/2-z'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 .3792(3) .4968(7) .4148(5) .0230 Uani d . 1 . O
O2 .4969(3) .3117(6) .4375(5) .0286 Uani d . 1 . O
C1 .4162(2) .3483(5) .3962(4) .0152 Uani d . 1 . C
C2 .3501(3) .2207(5) .3217(4) .0195 Uani d . 1 . C
C3 .3996(4) .1089(8) .2383(5) .0323 Uani d . 1 . C
C4 .3038(2) .1238(5) .4203(4) .0141 Uani d . 1 . C
C5 .2173(2) .1726(6) .4466(4) .0230 Uani d . 1 . C
C6 .1760(3) .0902(6) .5385(4) .0241 Uani d . 1 . C
C7 .2203(2) -.0484(5) .6065(4) .0161 Uani d . 1 . C
C8 .3079(2) -.0965(6) .5821(4) .0231 Uani d . 1 . C
C9 .3486(3) -.0127(5) .4879(4) .0233 Uani d . 1 . C
C10 .1741(3) -.1385(7) .7045(4) .0255 Uani d . 1 . C
C11 .0970(3) -.2639(6) .6467(4) .0237 Uani d . 1 . C
C12 .0414(4) -.3210(8) .7486(6) .0363 Uani d . 1 . C
C13 .1373(4) -.4152(7) .5836(6) .0362 Uani d . 1 . C
H1 .4247(5) .5665(11) .4693(9) .0352 Uani d . 1 . H
H2 .2948(5) .2919(10) .2600(8) .0364 Uani d . 1 . H
H3 .4571(7) .0403(13) .2956(11) .0562 Uani d . 1 . H
H4 .4299(8) .1810(17) .1712(11) .0685 Uani d . 1 . H
H5 .3514(7) .0176(17) .1875(11) .0698 Uani d . 1 . H
H6 .1812(5) .2830(12) .3945(10) .0513 Uani d . 1 . H
H7 .1097(5) .1262(14) .5560(10) .0625 Uani d . 1 . H
H8 .3458(5) -.1972(12) .6359(10) .0513 Uani d . 1 . H
H9 .4175(6) -.0544(12) .4738(9) .0502 Uani d . 1 . H
H10 .2270(6) -.2108(12) .7714(8) .0397 Uani d . 1 . H
H11 .1455(6) -.0431(13) .7647(9) .0503 Uani d . 1 . H
H12 .0510(5) -.1936(12) .5721(10) .0457 Uani d . 1 . H
H13 .0865(8) -.384(2) .8247(12) .0755 Uani d . 1 . H
H14 .0101(8) -.2159(17) .7895(14) .0831 Uani d . 1 . H
H15 -.0163(7) -.4031(16) .7025(12) .0760 Uani d . 1 . H
H16 .1799(7) -.3750(15) .5153(11) .0628 Uani d . 1 . H
H17 .0799(7) -.4965(16) .5345(11) .0705 Uani d . 1 . H
H18 .1806(7) -.4871(16) .6535(13) .0675 Uani d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . . 1.306(6) y
C1 O2 . . 1.204(5) y
C1 C2 . . 1.503(5) y
C2 C3 . . 1.500(6) y
C2 C4 . . 1.525(5) y
C4 C5 . . 1.374(5) y
C5 C6 . . 1.376(6) y
C6 C7 . . 1.392(5) y
C7 C8 . . 1.380(5) y
C8 C9 . . 1.396(6) y
C9 C4 . . 1.380(5) y
C7 C10 . . 1.493(6) y
C10 C11 . . 1.529(6) y
C11 C12 . . 1.508(6) y
C11 C13 . . 1.519(7) y
O1 H1 . . .963(13) y
C2 H2 . . 1.091(10) y
C3 H3 . . 1.081(15) y
C3 H4 . . 1.053(17) y
C3 H5 . . 1.073(15) y
C5 H6 . . 1.103(11) y
C6 H7 . . 1.041(10) y
C8 H8 . . 1.065(11) y
C9 H9 . . 1.077(9) y
C10 H10 . . 1.101(12) y
C10 H11 . . 1.102(13) y
C11 H12 . . 1.085(13) y
C12 H13 . . 1.061(19) y
C12 H14 . . 1.062(17) y
C12 H15 . . 1.097(15) y
C13 H16 . . 1.067(16) y
C13 H17 . . 1.099(13) y
C13 H18 . . 1.044(18) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 3544
2 DrugBank DB01050
