#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:28:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180102 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100096.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_7100096
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_moiety         'C21 H18 O3'
_chemical_formula_sum            'C21 H18 O3'
_chemical_formula_weight         318.35
_chemical_name_common
'oxabridged spirocyclic seven-membered-ring system'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.062(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.265(4)
_cell_length_b                   20.618(13)
_cell_length_c                   25.042(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3210(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.317
_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 c'
_cod_database_code               7100096
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'
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 0.2977(4) 0.45224(13) 0.37559(10) 0.0394(5) Uani 1 1 d . . .
C2 C 0.1328(5) 0.41646(13) 0.40603(12) 0.0450(6) Uani 1 1 d . . .
C3 C 0.1448(6) 0.34221(16) 0.40298(17) 0.0613(8) Uani 1 1 d . . .
C4 C 0.3652(6) 0.31710(15) 0.39707(14) 0.0624(9) Uani 1 1 d . . .
C5 C 0.4969(5) 0.36165(15) 0.36607(13) 0.0550(8) Uani 1 1 d . . .
C6 C 0.2742(4) 0.44153(14) 0.31256(11) 0.0437(6) Uani 1 1 d . . .
C7 C 0.3779(6) 0.37328(16) 0.30931(14) 0.0521(7) Uani 1 1 d . . .
O8 O 0.5065(3) 0.42442(10) 0.39140(8) 0.0493(5) Uani 1 1 d . . .
C9 C 0.0442(4) 0.44155(15) 0.28322(10) 0.0437(6) Uani 1 1 d . . .
C10 C 0.0366(5) 0.48775(15) 0.23834(10) 0.0477(7) Uani 1 1 d . . .
C11 C -0.1368(6) 0.5004(2) 0.19824(13) 0.0622(9) Uani 1 1 d . . .
C12 C -0.1054(7) 0.5461(2) 0.15939(15) 0.0812(12) Uani 1 1 d . . .
C13 C 0.0925(8) 0.5770(2) 0.16004(17) 0.0838(12) Uani 1 1 d . . .
C14 C 0.2643(7) 0.5638(2) 0.19853(15) 0.0685(9) Uani 1 1 d . . .
C15 C 0.2349(5) 0.51757(15) 0.23888(12) 0.0493(7) Uani 1 1 d . . .
C16 C 0.3964(5) 0.49413(19) 0.28396(13) 0.0542(7) Uani 1 1 d . . .
O17 O 0.4309(6) 0.26424(13) 0.41378(15) 0.1006(10) Uani 1 1 d . . .
O18 O -0.1036(3) 0.40770(12) 0.29372(9) 0.0601(6) Uani 1 1 d . . .
C19 C 0.3039(4) 0.52317(13) 0.39214(10) 0.0408(6) Uani 1 1 d . . .
C20 C 0.1179(5) 0.56009(15) 0.38338(13) 0.0523(7) Uani 1 1 d . . .
C21 C 0.1172(6) 0.62503(16) 0.39941(14) 0.0596(8) Uani 1 1 d . . .
C22 C 0.3022(6) 0.65276(16) 0.42402(13) 0.0586(8) Uani 1 1 d . . .
C23 C 0.4882(6) 0.61703(16) 0.43247(13) 0.0608(8) Uani 1 1 d . . .
C24 C 0.4877(5) 0.55217(15) 0.41677(12) 0.0508(7) Uani 1 1 d . . .
C1A C 0.6478(4) 0.20259(13) 0.57554(10) 0.0387(5) Uani 1 1 d . . .
C2A C 0.4526(5) 0.16669(14) 0.54496(12) 0.0457(6) Uani 1 1 d . . .
C3A C 0.4670(6) 0.09207(15) 0.54830(16) 0.0617(8) Uani 1 1 d . . .
C4A C 0.6930(6) 0.06694(15) 0.55382(14) 0.0627(9) Uani 1 1 d . . .
C5A C 0.8565(5) 0.11192(15) 0.58545(14) 0.0558(8) Uani 1 1 d . . .
C6A C 0.6878(4) 0.19169(14) 0.63844(11) 0.0422(6) Uani 1 1 d . . .
C7A C 0.7953(5) 0.12325(15) 0.64178(13) 0.0508(7) Uani 1 1 d . . .
O8A O 0.8403(3) 0.17421(10) 0.55948(8) 0.0494(5) Uani 1 1 d . . .
C9A C 0.4867(4) 0.19141(15) 0.66820(10) 0.0441(6) Uani 1 1 d . . .
C10A C 0.5244(4) 0.23785(15) 0.71315(10) 0.0476(7) Uani 1 1 d . . .
C11A C 0.3911(6) 0.2509(2) 0.75272(13) 0.0623(9) Uani 1 1 d . . .
C12A C 0.4603(8) 0.2961(2) 0.79179(16) 0.0831(13) Uani 1 1 d . . .
C13A C 0.6590(8) 0.3266(2) 0.79105(17) 0.0849(13) Uani 1 1 d . . .
C14A C 0.7914(7) 0.31327(19) 0.75238(15) 0.0692(9) Uani 1 1 d . . .
C15A C 0.7225(5) 0.26778(14) 0.71268(12) 0.0486(7) Uani 1 1 d . . .
C16A C 0.8376(5) 0.24444(19) 0.66763(13) 0.0542(8) Uani 1 1 d . . .
O17A O 0.7437(6) 0.01462(13) 0.53769(14) 0.1002(10) Uani 1 1 d . . .
O18A O 0.3285(3) 0.15762(12) 0.65750(9) 0.0608(6) Uani 1 1 d . . .
C19A C 0.6363(4) 0.27314(13) 0.55887(10) 0.0408(6) Uani 1 1 d . . .
C20A C 0.7976(5) 0.30226(15) 0.53416(12) 0.0509(7) Uani 1 1 d . . .
C21A C 0.7812(6) 0.36687(16) 0.51880(13) 0.0606(8) Uani 1 1 d . . .
C22A C 0.6047(6) 0.40276(15) 0.52715(13) 0.0578(8) Uani 1 1 d . . .
C23A C 0.4432(6) 0.37509(16) 0.55164(14) 0.0581(8) Uani 1 1 d . . .
C24A C 0.4586(5) 0.30979(15) 0.56775(13) 0.0517(7) Uani 1 1 d . . .
H2A H 0.178(4) 0.4299(16) 0.4452(13) 0.046(8) Uiso 1 1 d . . .
H2B H -0.018(4) 0.4282(13) 0.3920(11) 0.028(6) Uiso 1 1 d . . .
H3A H 0.058(6) 0.330(2) 0.3728(17) 0.068(11) Uiso 1 1 d . . .
H3B H 0.082(8) 0.322(3) 0.437(2) 0.102(14) Uiso 1 1 d . . .
H5 H 0.643(5) 0.3465(15) 0.3682(12) 0.043(7) Uiso 1 1 d . . .
H7A H 0.261(5) 0.3436(17) 0.3019(13) 0.051(8) Uiso 1 1 d . . .
H7B H 0.474(6) 0.3757(18) 0.2908(15) 0.060(10) Uiso 1 1 d . . .
H11 H -0.286(6) 0.4751(19) 0.1994(15) 0.068(10) Uiso 1 1 d . . .
H12 H -0.243(7) 0.549(2) 0.1331(19) 0.083(12) Uiso 1 1 d . . .
H13 H 0.093(10) 0.613(3) 0.125(3) 0.14(2) Uiso 1 1 d . . .
H14 H 0.406(5) 0.5821(15) 0.1973(13) 0.043(7) Uiso 1 1 d . . .
H16B H 0.528(6) 0.4779(18) 0.2691(15) 0.065(9) Uiso 1 1 d . . .
H16A H 0.437(6) 0.525(2) 0.3093(18) 0.071(11) Uiso 1 1 d . . .
H20 H -0.012(6) 0.5412(19) 0.3685(16) 0.067(10) Uiso 1 1 d . . .
H21 H -0.014(6) 0.646(2) 0.3949(15) 0.069(10) Uiso 1 1 d . . .
H22 H 0.306(5) 0.6977(19) 0.4362(14) 0.064(10) Uiso 1 1 d . . .
H23 H 0.624(8) 0.631(2) 0.4459(19) 0.086(12) Uiso 1 1 d . . .
H24 H 0.611(5) 0.5318(15) 0.4228(11) 0.039(7) Uiso 1 1 d . . .
H2' H 0.310(5) 0.1767(14) 0.5556(11) 0.033(7) Uiso 1 1 d . . .
H2'' H 0.454(4) 0.1781(14) 0.5065(13) 0.037(7) Uiso 1 1 d . . .
H3' H 0.370(7) 0.071(2) 0.510(2) 0.094(13) Uiso 1 1 d . . .
H3'' H 0.415(5) 0.0743(19) 0.5812(15) 0.061(9) Uiso 1 1 d . . .
H5' H 1.002(6) 0.0991(18) 0.5923(15) 0.061(9) Uiso 1 1 d . . .
H7' H 0.692(5) 0.0915(19) 0.6502(14) 0.057(9) Uiso 1 1 d . . .
H7'' H 0.931(6) 0.1270(17) 0.6713(16) 0.067(10) Uiso 1 1 d . . .
H11' H 0.256(6) 0.2296(18) 0.7546(14) 0.057(9) Uiso 1 1 d . . .
H12' H 0.357(7) 0.301(2) 0.8173(18) 0.082(12) Uiso 1 1 d . . .
H13' H 0.698(7) 0.359(2) 0.8171(19) 0.089(13) Uiso 1 1 d . . .
H14' H 0.930(6) 0.3289(17) 0.7583(15) 0.057(9) Uiso 1 1 d . . .
H161 H 0.987(6) 0.2285(16) 0.6772(13) 0.056(9) Uiso 1 1 d . . .
H162 H 0.866(5) 0.274(2) 0.6434(17) 0.064(10) Uiso 1 1 d . . .
H20' H 0.925(6) 0.2782(17) 0.5275(13) 0.054(8) Uiso 1 1 d . . .
H21' H 0.881(6) 0.390(2) 0.5048(16) 0.067(10) Uiso 1 1 d . . .
H22' H 0.588(5) 0.4461(17) 0.5156(13) 0.051(8) Uiso 1 1 d . . .
H23' H 0.299(6) 0.3950(18) 0.5529(14) 0.059(9) Uiso 1 1 d . . .
H24' H 0.329(7) 0.289(2) 0.5849(18) 0.081(12) Uiso 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 O8 1.439(3) . ?
C1 C19 1.519(4) . ?
C1 C2 1.545(4) . ?
C1 C6 1.583(4) . ?
C2 C3 1.535(4) . ?
C3 C4 1.499(5) . ?
C4 O17 1.221(4) . ?
C4 C5 1.511(5) . ?
C5 O8 1.439(4) . ?
C5 C7 1.540(5) . ?
C6 C9 1.535(4) . ?
C6 C16 1.552(5) . ?
C6 C7 1.556(4) . ?
C9 O18 1.214(4) . ?
C9 C10 1.469(4) . ?
C10 C15 1.385(5) . ?
C10 C11 1.410(4) . ?
C11 C12 1.385(6) . ?
C12 C13 1.392(7) . ?
C13 C14 1.381(6) . ?
C14 C15 1.418(5) . ?
C15 C16 1.501(5) . ?
C19 C24 1.375(4) . ?
C19 C20 1.386(4) . ?
C20 C21 1.398(5) . ?
C21 C22 1.369(5) . ?
C22 C23 1.373(5) . ?
C23 C24 1.394(5) . ?
C1A O8A 1.442(3) . ?
C1A C19A 1.513(4) . ?
C1A C2A 1.549(4) . ?
C1A C6A 1.580(4) . ?
C2A C3A 1.543(4) . ?
C3A C4A 1.498(5) . ?
C4A O17A 1.208(4) . ?
C4A C5A 1.529(5) . ?
C5A O8A 1.437(4) . ?
C5A C7A 1.525(5) . ?
C6A C9A 1.541(4) . ?
C6A C16A 1.559(4) . ?
C6A C7A 1.561(4) . ?
C9A O18A 1.214(4) . ?
C9A C10A 1.475(4) . ?
C10A C15A 1.387(5) . ?
C10A C11A 1.398(5) . ?
C11A C12A 1.381(6) . ?
C12A C13A 1.397(7) . ?
C13A C14A 1.378(6) . ?
C14A C15A 1.396(5) . ?
C15A C16A 1.492(5) . ?
C19A C20A 1.385(4) . ?
C19A C24A 1.386(4) . ?
C20A C21A 1.387(5) . ?
C21A C22A 1.368(5) . ?
C22A C23A 1.370(5) . ?
C23A C24A 1.405(5) . ?
