#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020221.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_4020221
loop_
_publ_author_name
'Gillian E. Morton'
'Anthony G. M. Barrett'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3525
_journal_page_last               3529
_journal_paper_doi               10.1021/jo050112e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H11 F O3'
_chemical_formula_weight         222.21
_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                90.00
_cell_angle_beta                 113.076(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.500(6)
_cell_length_b                   3.962(3)
_cell_length_c                   17.251(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1037.5(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.423
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020221
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_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
C1 C 0.8109(3) 0.4859(12) 0.9167(2) 0.0941(11) Uani 1 1 d . . .
O1 O 0.8011(2) 0.4035(10) 0.83599(19) 0.1116(11) Uani 1 1 d D . .
H1 H 0.751(2) 0.284(12) 0.811(3) 0.133(19) Uiso 1 1 d D . .
C2 C 0.8868(3) 0.6441(13) 0.9671(3) 0.1008(12) Uani 1 1 d . . .
H2A H 0.9294 0.6938 0.9459 0.121 Uiso 1 1 calc R . .
C3 C 0.9016(3) 0.7323(13) 1.0497(3) 0.1023(12) Uani 1 1 d . . .
H3A H 0.9534 0.8426 1.0828 0.123 Uiso 1 1 calc R . .
C4 C 0.8406(3) 0.6578(12) 1.0823(3) 0.0988(12) Uani 1 1 d . . .
H4A H 0.8517 0.7147 1.1379 0.119 Uiso 1 1 calc R . .
C5 C 0.7607(2) 0.4952(10) 1.0328(2) 0.0865(10) Uani 1 1 d . . .
C6 C 0.6955(2) 0.4167(11) 1.0646(2) 0.0886(11) Uani 1 1 d . . .
C7 C 0.6195(2) 0.2571(11) 1.0175(2) 0.0913(11) Uani 1 1 d . . .
H7A H 0.5776 0.2062 1.0394 0.110 Uiso 1 1 calc R . .
C8 C 0.6063(2) 0.1716(11) 0.9346(2) 0.0885(10) Uani 1 1 d . . .
F8 F 0.52980(14) 0.0007(7) 0.88862(14) 0.1049(8) Uani 1 1 d . . .
C9 C 0.6636(2) 0.2424(10) 0.8987(2) 0.0866(10) Uani 1 1 d . . .
C10 C 0.7439(2) 0.4073(10) 0.9467(2) 0.0858(10) Uani 1 1 d . . .
O11 O 0.71711(18) 0.5195(8) 1.14696(15) 0.0978(9) Uani 1 1 d . . .
C12 C 0.6526(3) 0.4490(13) 1.1820(3) 0.1015(12) Uani 1 1 d . . .
H12A H 0.6736 0.5310 1.2389 0.152 Uiso 1 1 calc R . .
H12B H 0.6431 0.2099 1.1817 0.152 Uiso 1 1 calc R . .
H12C H 0.5982 0.5594 1.1489 0.152 Uiso 1 1 calc R . .
O13 O 0.64623(18) 0.1446(8) 0.81572(16) 0.0972(9) Uani 1 1 d . . .
C14 C 0.5747(3) 0.3233(14) 0.7521(2) 0.1086(14) Uani 1 1 d . . .
H14A H 0.5673 0.2413 0.6973 0.163 Uiso 1 1 calc R . .
H14B H 0.5878 0.5602 0.7557 0.163 Uiso 1 1 calc R . .
H14C H 0.5214 0.2871 0.7608 0.163 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
C1 C2 1.365(6) . ?
C1 O1 1.377(5) . ?
C1 C10 1.427(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.364(6) . ?
C4 C5 1.414(6) . ?
C5 C6 1.420(6) . ?
C5 C10 1.443(5) . ?
C6 C7 1.355(5) . ?
C6 O11 1.383(4) . ?
C7 C8 1.401(5) . ?
C8 C9 1.348(5) . ?
C8 F8 1.377(4) . ?
C9 O13 1.400(4) . ?
C9 C10 1.416(5) . ?
O11 C12 1.443(5) . ?
O13 C14 1.444(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9622229
