#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:28:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180102 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100097.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_7100097
loop_
_publ_author_name
'Sengodagounder Muthusamy'
'Janagiraman Krishnamurthi'
'Munirathinam Nethaji'
_publ_section_title
;
Highly regio-, chemo- and diastereoselective synthesis
of epoxy-bridged spirocycles: A novel observation of reverse selectivity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504692k
_journal_year                    2005
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.31
_chemical_name_common
'oxabridged spirocyclic six-membered-ring system'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.010(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.322(3)
_cell_length_b                   9.237(2)
_cell_length_c                   13.982(4)
_cell_measurement_temperature    273(2)
_cell_volume                     1424.8(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.260
_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/c'
_cod_database_code               7100097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.12497(16) 0.00835(16) 0.24539(12) 0.0426(5) Uani 1 d . . .
O14 O -0.12097(18) 0.1137(2) 0.28230(14) 0.0591(6) Uani 1 d . . .
O2 O 0.17241(18) 0.1023(2) 0.02097(15) 0.0605(6) Uani 1 d . . .
C3 C 0.1695(2) 0.1013(3) 0.10662(19) 0.0428(6) Uani 1 d . . .
C5 C 0.0038(2) 0.2033(2) 0.17417(17) 0.0400(6) Uani 1 d . . .
C8 C -0.1139(2) 0.1638(2) 0.20350(19) 0.0442(7) Uani 1 d . . .
C6 C 0.1025(2) 0.2561(3) 0.26124(18) 0.0453(7) Uani 1 d . . .
H61 H 0.0703 0.2669 0.3195 0.054 Uiso 1 calc R . .
H62 H 0.1355 0.3482 0.2465 0.054 Uiso 1 calc R . .
C12A C -0.1709(2) 0.2731(3) 0.05105(18) 0.0442(7) Uani 1 d . . .
C4 C 0.0641(2) 0.0584(2) 0.15112(17) 0.0386(6) Uani 1 d . . .
H4 H 0.0079 -0.0115 0.1124 0.046 Uiso 1 calc R . .
C2 C 0.2710(2) 0.1436(3) 0.1931(2) 0.0467(7) Uani 1 d . . .
C13 C -0.0386(2) 0.3013(3) 0.08369(19) 0.0475(7) Uani 1 d . . .
H131 H -0.0234 0.4024 0.1010 0.057 Uiso 1 calc R . .
H132 H 0.0031 0.2766 0.0324 0.057 Uiso 1 calc R . .
C1 C 0.2000(2) 0.1368(2) 0.27585(18) 0.0419(6) Uani 1 d . . .
C8A C -0.2143(2) 0.1964(3) 0.12062(19) 0.0450(7) Uani 1 d . . .
C9 C -0.3358(3) 0.1626(3) 0.1085(2) 0.0635(9) Uani 1 d . . .
H9 H -0.3634 0.1124 0.1569 0.076 Uiso 1 calc R . .
C12 C -0.2515(3) 0.3135(3) -0.0354(2) 0.0598(8) Uani 1 d . . .
H12 H -0.2244 0.3626 -0.0845 0.072 Uiso 1 calc R . .
C10 C -0.4137(3) 0.2042(4) 0.0246(3) 0.0759(10) Uani 1 d . . .
H10 H -0.4957 0.1822 0.0149 0.091 Uiso 1 calc R . .
C15 C 0.2713(3) 0.1207(3) 0.3787(2) 0.0620(8) Uani 1 d . . .
H153 H 0.2170 0.1097 0.4219 0.093 Uiso 1 calc R . .
H152 H 0.3206 0.2052 0.3971 0.093 Uiso 1 calc R . .
H151 H 0.3224 0.0368 0.3833 0.093 Uiso 1 calc R . .
C16 C 0.3683(3) 0.0257(3) 0.2056(2) 0.0678(9) Uani 1 d . . .
H162 H 0.3352 -0.0642 0.2220 0.102 Uiso 1 calc R . .
H163 H 0.4360 0.0527 0.2573 0.102 Uiso 1 calc R . .
H161 H 0.3948 0.0147 0.1454 0.102 Uiso 1 calc R . .
C17 C 0.3257(3) 0.2907(3) 0.1777(3) 0.0701(9) Uani 1 d . . .
H173 H 0.3695 0.2831 0.1266 0.105 Uiso 1 calc R . .
H172 H 0.3800 0.3207 0.2375 0.105 Uiso 1 calc R . .
H171 H 0.2620 0.3608 0.1593 0.105 Uiso 1 calc R . .
C11 C -0.3719(3) 0.2791(4) -0.0465(2) 0.0757(10) Uani 1 d . . .
H11 H -0.4267 0.3071 -0.1036 0.091 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
O7 C4 1.420(3) . ?
O7 C1 1.466(3) . ?
O14 C8 1.214(3) . ?
O2 C3 1.205(3) . ?
C3 C4 1.517(4) . ?
C3 C2 1.520(4) . ?
C5 C8 1.525(4) . ?
C5 C6 1.534(3) . ?
C5 C13 1.542(3) . ?
C5 C4 1.568(3) . ?
C8 C8A 1.460(4) . ?
C6 C1 1.541(4) . ?
C12A C8A 1.380(3) . ?
C12A C12 1.391(4) . ?
C12A C13 1.488(4) . ?
C2 C17 1.528(4) . ?
C2 C16 1.531(4) . ?
C2 C1 1.552(4) . ?
C1 C15 1.489(4) . ?
C8A C9 1.384(4) . ?
C9 C10 1.355(4) . ?
C12 C11 1.374(5) . ?
C10 C11 1.380(5) . ?
