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#$Date: 2016-03-21 02:21:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178383 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/05/4020593.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_4020593
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            'C14 H12 O2 Se'
_chemical_formula_weight         291.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.432(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9213(16)
_cell_length_b                   11.6525(15)
_cell_length_c                   9.3047(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1182.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.636
_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      'C 2/c'
_cod_database_code               4020593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.5000 0.30942(4) 0.2500 0.04749(17) Uani 1 d S . .
O1 O 0.43933(19) 0.30138(19) 0.0521(2) 0.0578(5) Uani 1 d . . .
C1 C 0.6230(2) 0.2053(2) 0.1884(3) 0.0437(6) Uani 1 d . . .
C2 C 0.7268(3) 0.1739(3) 0.2729(4) 0.0506(7) Uani 1 d . . .
H2 H 0.7414 0.2025 0.3657 0.061 Uiso 1 calc R . .
C3 C 0.8072(3) 0.0988(3) 0.2141(4) 0.0591(9) Uani 1 d . . .
H3 H 0.8779 0.0767 0.2678 0.071 Uiso 1 calc R . .
C4 C 0.7853(3) 0.0559(3) 0.0784(4) 0.0615(9) Uani 1 d . . .
H4 H 0.8401 0.0041 0.0415 0.074 Uiso 1 calc R . .
C5 C 0.6824(3) 0.0891(3) -0.0042(4) 0.0587(8) Uani 1 d . . .
H5 H 0.6681 0.0608 -0.0971 0.070 Uiso 1 calc R . .
C6 C 0.6000(3) 0.1652(2) 0.0525(3) 0.0469(7) Uani 1 d . . .
C7 C 0.4853(3) 0.2086(3) -0.0251(4) 0.0575(8) Uani 1 d . . .
H7A H 0.5028 0.2332 -0.1213 0.069 Uiso 1 calc R . .
H7B H 0.4246 0.1477 -0.0335 0.069 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 C1 1.923(3) . ?
Se C1 1.923(3) 2_655 ?
Se O1 1.922(2) . ?
Se O1 1.922(2) 2_655 ?
O1 C7 1.407(4) . ?
C1 C6 1.357(4) . ?
C1 C2 1.390(4) . ?
C2 C3 1.376(4) . ?
C3 C4 1.366(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.390(4) . ?
C6 C7 1.496(4) . ?
