#------------------------------------------------------------------------------
#$Date: 2018-08-23 03:59:08 +0300 (Thu, 23 Aug 2018) $
#$Revision: 210085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/12/4021279.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_4021279
loop_
_publ_author_name
'Khan, Faiz Ahmed'
'Satapathy, Rashmirekha'
'Dash, Jyotirmayee'
'Savitha, G.'
_publ_section_title
;
 A Rapid and Stereoselective Route to thetrans-Hydrindane Ring System
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5295
_journal_page_last               5301
_journal_paper_doi               10.1021/jo049615v
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C13 H12 Br2 O3'
_chemical_formula_weight         752.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.939(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   9.788(5)
_cell_length_b                   11.371(5)
_cell_length_c                   24.734(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2738.1(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.824
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               4021279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.3522(13) 0.2904(11) 0.3395(6) 0.021(4) Uani 1 1 d . . .
C2 C 0.2452(14) 0.2701(12) 0.3651(6) 0.025(4) Uiso 1 1 d . . .
C3 C 0.2784(15) 0.1878(12) 0.4116(6) 0.033(4) Uani 1 1 d . . .
H3 H 0.2017 0.1453 0.4251 0.040 Uiso 1 1 calc R . .
C4 C 0.3859(14) 0.1143(12) 0.3845(6) 0.023(4) Uiso 1 1 d . . .
C5 C 0.4741(13) 0.2193(12) 0.3681(6) 0.026(4) Uani 1 1 d . . .
C6 C 0.5080(16) 0.2721(13) 0.4267(6) 0.033(4) Uani 1 1 d . . .
H6 H 0.5746 0.2185 0.4460 0.040 Uiso 1 1 calc R . .
C7 C 0.3749(15) 0.2596(14) 0.4541(6) 0.039(5) Uani 1 1 d . . .
H7A H 0.3358 0.3360 0.4607 0.046 Uiso 1 1 calc R . .
H7B H 0.3912 0.2174 0.4882 0.046 Uiso 1 1 calc R . .
C8 C 0.6002(13) 0.2076(11) 0.3392(7) 0.039(5) Uani 1 1 d . . .
H8A H 0.5741 0.1862 0.3016 0.046 Uiso 1 1 calc R . .
H8B H 0.6579 0.1455 0.3559 0.046 Uiso 1 1 calc R . .
C10 C 0.7060(15) 0.3763(13) 0.3983(6) 0.039(5) Uani 1 1 d . . .
H10A H 0.7681 0.3251 0.4205 0.047 Uiso 1 1 calc R . .
H10B H 0.7510 0.4519 0.3960 0.047 Uiso 1 1 calc R . .
C9 C 0.6818(14) 0.3244(15) 0.3415(7) 0.049(5) Uani 1 1 d . . .
H9A H 0.7699 0.3107 0.3279 0.059 Uiso 1 1 calc R . .
H9B H 0.6321 0.3811 0.3177 0.059 Uiso 1 1 calc R . .
C11 C 0.5801(15) 0.3926(13) 0.4257(6) 0.036(5) Uani 1 1 d . . .
H11 H 0.5192 0.4475 0.4042 0.043 Uiso 1 1 calc R . .
C16 C 0.4018(14) -0.0156(12) 0.3095(6) 0.039(4) Uani 1 1 d . . .
H14A H 0.3456 -0.0606 0.2829 0.058 Uiso 1 1 calc R . .
H14B H 0.4622 -0.0674 0.3313 0.058 Uiso 1 1 calc R . .
H14C H 0.4550 0.0401 0.2914 0.058 Uiso 1 1 calc R . .
C14 C 0.3943(16) -0.0586(14) 0.4417(6) 0.052(5) Uani 1 1 d . . .
H16A H 0.4581 -0.1047 0.4650 0.078 Uiso 1 1 calc R . .
H16B H 0.3534 -0.1069 0.4125 0.078 Uiso 1 1 calc R . .
H16C H 0.3238 -0.0288 0.4623 0.078 Uiso 1 1 calc R . .
O12 O 0.6046(10) 0.4363(9) 0.4794(4) 0.048(3) Uani 1 1 d . . .
H12 H 0.6876 0.4436 0.4875 0.071 Uiso 1 1 calc R . .
O15 O 0.3173(9) 0.0446(8) 0.3430(4) 0.030(3) Uani 1 1 d . . .
O13 O 0.4664(10) 0.0394(8) 0.4194(4) 0.038(3) Uani 1 1 d . . .
Br2 Br 0.3598(2) 0.38543(15) 0.27967(8) 0.0473(7) Uani 1 1 d . . .
Br1 Br 0.06786(16) 0.32886(16) 0.34826(8) 0.0530(7) Uani 1 1 d . . .
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 1.299(17) . ?
C1 C5 1.551(17) . ?
C1 Br2 1.841(13) . ?
C2 C3 1.491(18) . ?
C2 Br1 1.867(14) . ?
C3 C4 1.550(18) . ?
C3 C7 1.567(18) . ?
C4 O13 1.398(15) . ?
C4 O15 1.409(15) . ?
C4 C5 1.551(18) . ?
C5 C8 1.495(17) . ?
C5 C6 1.571(19) . ?
C6 C7 1.536(18) . ?
C6 C11 1.543(19) . ?
C8 C9 1.548(18) . ?
C10 C11 1.478(19) . ?
C10 C9 1.519(19) . ?
C11 O12 1.415(16) . ?
C16 O15 1.408(15) . ?
C14 O13 1.458(15) . ?
