#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101167.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_4101167
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058337u
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_sum            'C11 H14 O3'
_chemical_formula_weight         194.22
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.38680(10)
_cell_length_b                   11.2128(2)
_cell_length_c                   13.8660(2)
_cell_measurement_temperature    100(2)
_cell_volume                     993.00(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.299
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4101167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.68256(15) -0.11541(8) 0.21529(7) 0.0225(3) Uani 1 1 d . . .
C1 C 0.8241(2) -0.06339(13) 0.28266(11) 0.0247(3) Uani 1 1 d . . .
H1A H 0.9708 -0.0795 0.2637 0.024(4) Uiso 1 1 calc R . .
H1B H 0.8002 -0.0959 0.3481 0.026(4) Uiso 1 1 calc R . .
C2 C 0.7792(2) 0.06918(14) 0.28031(10) 0.0224(3) Uani 1 1 d . . .
O2 O 0.86758(18) 0.14506(10) 0.32632(7) 0.0310(3) Uani 1 1 d . . .
C3 C 0.6014(2) 0.08800(12) 0.20837(10) 0.0198(3) Uani 1 1 d . . .
C4 C 0.3953(2) 0.08578(13) 0.26627(11) 0.0244(3) Uani 1 1 d . . .
H4A H 0.3940 0.1522 0.3122 0.030(4) Uiso 1 1 calc R . .
H4B H 0.3845 0.0102 0.3014 0.029(4) Uiso 1 1 calc R . .
H4C H 0.2765 0.0935 0.2220 0.028(4) Uiso 1 1 calc R . .
C5 C 0.6209(2) 0.20469(12) 0.15325(10) 0.0218(3) Uani 1 1 d . . .
H5A H 0.4921 0.2168 0.1148 0.023(4) Uiso 1 1 calc R . .
H5B H 0.6306 0.2710 0.2002 0.029(5) Uiso 1 1 calc R . .
C6 C 0.8066(2) 0.21024(12) 0.08706(10) 0.0198(3) Uani 1 1 d . . .
O3 O 0.87720(18) 0.30617(9) 0.06000(7) 0.0266(3) Uani 1 1 d . . .
C7 C 0.8955(2) 0.09693(13) 0.05356(10) 0.0210(3) Uani 1 1 d . . .
H7 H 1.0154 0.0995 0.0131 0.025(4) Uiso 1 1 calc R . .
C8 C 0.8164(2) -0.01002(13) 0.07695(10) 0.0189(3) Uani 1 1 d . . .
C9 C 0.9058(2) -0.12376(13) 0.03707(11) 0.0235(3) Uani 1 1 d . . .
H9A H 1.0277 -0.1054 -0.0032 0.026(4) Uiso 1 1 calc R . .
H9B H 0.7994 -0.1643 -0.0019 0.035(5) Uiso 1 1 calc R . .
H9C H 0.9486 -0.1758 0.0904 0.038(5) Uiso 1 1 calc R . .
C10 C 0.6299(2) -0.02395(12) 0.14516(10) 0.0189(3) Uani 1 1 d . . .
C11 C 0.4376(2) -0.06499(14) 0.09049(12) 0.0247(3) Uani 1 1 d . . .
H11A H 0.3250 -0.0829 0.1362 0.031(5) Uiso 1 1 calc R . .
H11B H 0.4715 -0.1368 0.0534 0.028(4) Uiso 1 1 calc R . .
H11C H 0.3919 -0.0018 0.0465 0.021(4) Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.4245(19) . ?
O1 C10 1.4527(16) . ?
C1 C2 1.514(2) . ?
C2 O2 1.2041(19) . ?
C2 C3 1.5262(19) . ?
C3 C5 1.5204(19) . ?
C3 C10 1.5417(19) . ?
C3 C4 1.5418(19) . ?
C5 C6 1.501(2) . ?
C6 O3 1.2253(18) . ?
C6 C7 1.467(2) . ?
C7 C8 1.341(2) . ?
C8 C9 1.503(2) . ?
C8 C10 1.529(2) . ?
C10 C11 1.5150(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9696025
