#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/05/4020592.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_4020592
loop_
_publ_author_name
'Santosh K. Tripathi'
'Upali Patel'
'Dipankar Roy'
'Raghavan B. Sunoj'
'Harkesh B. Singh'
'Gotthelf Wolmershäuser'
'Ray J. Butcher'
_publ_section_title
;
 o-Hydroxylmethylphenylchalcogens: Synthesis,
 Intramolecular Nonbonded Chalcogen···OH Interactions,
 and Glutathione Peroxidase-like Activity
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9237
_journal_page_last               9247
_journal_paper_doi               10.1021/jo051309+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C7 H6 O2 Se'
_chemical_formula_weight         201.08
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.4768(6)
_cell_length_b                   15.168(2)
_cell_length_c                   13.6745(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1343.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.988
_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               4020592
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'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.49450(14) -0.00798(3) 0.34661(4) 0.03480(17) Uani 1 d . . .
O1 O 0.2913(7) -0.0090(3) 0.4357(3) 0.0444(11) Uani 1 d . . .
O2 O 0.3779(8) -0.0143(3) 0.2412(4) 0.0452(12) Uani 1 d . . .
C1 C 0.5051(15) 0.1185(3) 0.3664(4) 0.0325(13) Uani 1 d . . .
C2 C 0.6451(12) 0.1754(4) 0.3287(5) 0.0375(17) Uani 1 d . . .
H2 H 0.7643 0.1549 0.2984 0.045 Uiso 1 calc R . .
C3 C 0.6063(13) 0.2653(4) 0.3365(5) 0.0430(18) Uani 1 d . . .
H3 H 0.7026 0.3062 0.3144 0.052 Uiso 1 calc R . .
C4 C 0.4221(13) 0.2929(4) 0.3775(5) 0.043(2) Uani 1 d . . .
H4 H 0.3927 0.3528 0.3796 0.052 Uiso 1 calc R . .
C5 C 0.2814(12) 0.2344(4) 0.4152(5) 0.0402(18) Uani 1 d . . .
H5 H 0.1605 0.2544 0.4444 0.048 Uiso 1 calc R . .
C6 C 0.3232(11) 0.1441(4) 0.4089(5) 0.0350(15) Uani 1 d . . .
C7 C 0.1818(12) 0.0723(4) 0.4422(5) 0.0430(17) Uani 1 d . . .
H7A H 0.1388 0.0828 0.5092 0.052 Uiso 1 calc R . .
H7B H 0.0597 0.0704 0.4012 0.052 Uiso 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
Se O2 1.630(5) . ?
Se O1 1.794(5) . ?
Se C1 1.939(4) . ?
O1 C7 1.425(8) . ?
C1 C2 1.353(9) . ?
C1 C6 1.369(11) . ?
C2 C3 1.391(8) . ?
C3 C4 1.383(10) . ?
C4 C5 1.372(10) . ?
C5 C6 1.399(8) . ?
C6 C7 1.494(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9473571
