#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100164.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_8100164
loop_
_publ_author_name
'Peters, K.'
'Peters, E.-M.'
'Zahn, G.'
'Gutke, H.-J.'
'Spitzner, D.'
_publ_section_title
;
Crystal structure of ethyl (1S,7R,11R,4'S)-benzo[4,5]-11-(2',2'-dimethyl-
1',3'-dioxolan-4'-yl)-10-oxotricyclo[5.3.1.0^2,6^]undec-2(6)-ene-1-
carboxylate, C₂₃H₂₆O₅
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              365
_journal_page_last               367
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C23 H26 O5'
_chemical_formula_weight         382.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.592(2)
_cell_length_b                   18.188(3)
_cell_length_c                   10.777(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2053.9(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.237
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.3711(3) 0.8901 0.5710(3) 0.0592(7) Uani 1 2 a d . . .
C12 C 0.4321(3) 0.9356(2) 0.6789(3) 0.0578(7) Uani 1 2 a d . . .
H12 H 0.3750 0.9733 0.7043 0.080 Uiso 1 2 a calc R . .
C13 C 0.4835(3) 0.8832(3) 0.7863(3) 0.0656(8) Uani 1 2 a d . . .
H13A H 0.4123 0.8578 0.8145 0.080 Uiso 1 2 a calc R . .
H13B H 0.5259 0.9118 0.8562 0.080 Uiso 1 2 a calc R . .
C14 C 0.5775(4) 0.8259(3) 0.7483(4) 0.0780(10) Uani 1 2 a d . . .
H14A H 0.6397 0.8155 0.8215 0.080 Uiso 1 2 a calc R . .
H14B H 0.5304 0.7809 0.7266 0.080 Uiso 1 2 a calc R . .
C15 C 0.6492(3) 0.8447(3) 0.6418(3) 0.0689(8) Uani 1 2 a d . . .
O15 O 0.7479(3) 0.8146(3) 0.6317(3) 0.1026(9) Uani 1 2 a d . . .
C16 C 0.5852(3) 0.9002(3) 0.5447(3) 0.0631(8) Uani 1 2 a d . . .
C17 C 0.4550(3) 0.8695(2) 0.4956(3) 0.0607(7) Uani 1 2 a d . . .
C18 C 0.5449(3) 0.9681(2) 0.6205(3) 0.0597(7) Uani 1 2 a d . . .
H18 H 0.5103 1.0057 0.5597 0.080 Uiso 1 2 a calc R . .
C19 C 0.3990(3) 0.8128(3) 0.4013(3) 0.0668(8) Uani 1 2 a d . . .
H19A H 0.4453 0.7667 0.4123 0.080 Uiso 1 2 a calc R . .
H19B H 0.3978 0.8300 0.3159 0.080 Uiso 1 2 a calc R . .
C110 C 0.2649(3) 0.8053(2) 0.4343(3) 0.0644(8) Uani 1 2 a d . . .
C111 C 0.1661(4) 0.7616(3) 0.3839(4) 0.0839(11) Uani 1 2 a d . . .
H111 H 0.1748 0.7313 0.3162 0.080 Uiso 1 2 a calc R . .
C112 C 0.0521(4) 0.7625(3) 0.4339(5) 0.0942(13) Uani 1 2 a d . . .
H112 H -0.0150 0.7322 0.4003 0.080 Uiso 1 2 a calc R . .
C113 C 0.0385(3) 0.8076(3) 0.5318(5) 0.0917(12) Uani 1 2 a d . . .
H113 H -0.0383 0.8077 0.5641 0.080 Uiso 1 2 a calc R . .
C114 C 0.1366(3) 0.8534(3) 0.5847(4) 0.0740(9) Uani 1 2 a d . . .
H114 H 0.1263 0.8843 0.6512 0.080 Uiso 1 2 a calc R . .
C115 C 0.2503(3) 0.8516(2) 0.5354(3) 0.0597(7) Uani 1 2 a d . . .
C116 C 0.6476(3) 1.0042(3) 0.7140(3) 0.0696(9) Uani 1 2 a d . . .
H116 H 0.7073 0.9672 0.7541 0.080 Uiso 1 2 a calc R . .
C117 C 0.7202(4) 1.0689(3) 0.6694(4) 0.0896(12) Uani 1 2 a d . . .
H11A H 0.7968 1.0523 0.6383 0.080 Uiso 1 2 a calc R . .
H11B H 0.6674 1.0957 0.6034 0.080 Uiso 1 2 a calc R . .
O118 O 0.7507(4) 1.1124(3) 0.7753(3) 0.1239(13) Uani 1 2 a d . . .
C119 C 0.6680(3) 1.0951(3) 0.8636(3) 0.0719(9) Uani 1 2 a d . . .
O120 O 0.5844(3) 1.0406(2) 0.8058(2) 0.0816(7) Uani 1 2 a d . . .
C121 C 0.6750(4) 0.9181(3) 0.4506(4) 0.0797(10) Uani 1 2 a d . . .
O121 O 0.7524(4) 0.9654(3) 0.4649(4) 0.1268(14) Uani 1 2 a d . . .
O122 O 0.6592(3) 0.8739(3) 0.3552(3) 0.1039(10) Uani 1 2 a d . . .
C123 C 0.7440(6) 0.8851(5) 0.2598(5) 0.128(2) Uani 1 2 a d . . .
H12A H 0.7656 0.9367 0.2549 0.080 Uiso 1 2 a calc R . .
H12B H 0.8224 0.8574 0.2819 0.080 Uiso 1 2 a calc R . .
C124 C 0.6791(7) 0.8607(5) 0.1433(5) 0.146(2) Uani 1 2 a d . . .
H12C H 0.7375 0.8590 0.0831 0.080 Uiso 1 2 a calc R . .
H12D H 0.6108 0.8941 0.1148 0.080 Uiso 1 2 a calc R . .
H12E H 0.6449 0.8125 0.1529 0.080 Uiso 1 2 a calc R . .
C125 C 0.5912(5) 1.1605(3) 0.8859(5) 0.1087(15) Uani 1 2 a d . . .
H12F H 0.6465 1.1986 0.9239 0.080 Uiso 1 2 a calc R . .
H12G H 0.5309 1.1476 0.9408 0.080 Uiso 1 2 a calc R . .
H12H H 0.5462 1.1778 0.8075 0.080 Uiso 1 2 a calc R . .
C126 C 0.7487(5) 1.0683(3) 0.9773(4) 0.1007(13) Uani 1 2 a d . . .
H12I H 0.6956 1.0492 1.0347 0.080 Uiso 1 2 a calc R . .
H12J H 0.7992 1.1081 1.0162 0.080 Uiso 1 2 a calc R . .
H12K H 0.8039 1.0302 0.9551 0.080 Uiso 1 2 a calc R . .
C21 C 0.8116(3) 0.5494(2) 0.5680(3) 0.0600(7) Uani 1 2 a d . . .
C22 C 0.8807(3) 0.5111(3) 0.6811(3) 0.0663(8) Uani 1 2 a d . . .
H22 H 0.9210 0.4650 0.6603 0.080 Uiso 1 2 a calc R . .
C23 C 0.9763(3) 0.5662(3) 0.7491(4) 0.0809(10) Uani 1 2 a d . . .
H23A H 1.0200 0.5438 0.8251 0.080 Uiso 1 2 a calc R . .
H23B H 1.0398 0.5780 0.6958 0.080 Uiso 1 2 a calc R . .
C24 C 0.9119(5) 0.6373(3) 0.7833(4) 0.0895(12) Uani 1 2 a d . . .
H24A H 0.9631 0.6582 0.8568 0.080 Uiso 1 2 a calc R . .
H24B H 0.9133 0.6720 0.7151 0.080 Uiso 1 2 a calc R . .
C25 C 0.7757(5) 0.6314(3) 0.8097(3) 0.0810(11) Uani 1 2 a d . . .
O25 O 0.7326(4) 0.6697(3) 0.8851(3) 0.1166(11) Uani 1 2 a d . . .
C26 C 0.6955(3) 0.5729(3) 0.7331(3) 0.0709(9) Uani 1 2 a d . . .
C27 C 0.7105(3) 0.5849(2) 0.5960(3) 0.0630(8) Uani 1 2 a d . . .
C28 C 0.7704(3) 0.4989(3) 0.7586(3) 0.0672(8) Uani 1 2 a d . . .
H28 H 0.7165 0.4589 0.7199 0.080 Uiso 1 2 a calc R . .
C29 C 0.6591(3) 0.6380(3) 0.4958(4) 0.0735(9) Uani 1 2 a d . . .
H29A H 0.6661 0.6883 0.5259 0.080 Uiso 1 2 a calc R . .
H29B H 0.5707 0.6275 0.4630 0.080 Uiso 1 2 a calc R . .
C210 C 0.7449(3) 0.6241(2) 0.3997(3) 0.0663(8) Uani 1 2 a d . . .
C211 C 0.7432(4) 0.6538(3) 0.2816(4) 0.0840(11) Uani 1 2 a d . . .
H211 H 0.6811 0.6879 0.2507 0.080 Uiso 1 2 a calc R . .
C212 C 0.8347(5) 0.6324(3) 0.2098(4) 0.0984(14) Uani 1 2 a d . . .
H212 H 0.8336 0.6518 0.1298 0.080 Uiso 1 2 a calc R . .
C213 C 0.9267(5) 0.5829(3) 0.2554(4) 0.0960(13) Uani 1 2 a d . . .
H213 H 0.9893 0.5706 0.2069 0.080 Uiso 1 2 a calc R . .
C214 C 0.9293(4) 0.5503(3) 0.3734(3) 0.0787(10) Uani 1 2 a d . . .
H214 H 0.9907 0.5154 0.4030 0.080 Uiso 1 2 a calc R . .
C215 C 0.8375(3) 0.5718(2) 0.4434(3) 0.0610(7) Uani 1 2 a d . . .
C216 C 0.8153(4) 0.4790(3) 0.8958(4) 0.0811(10) Uani 1 2 a d . . .
H216 H 0.8549 0.5222 0.9399 0.080 Uiso 1 2 a calc R . .
C217 C 0.7201(5) 0.4457(4) 0.9721(5) 0.1097(16) Uani 1 2 a d . . .
H21A H 0.6735 0.4836 1.0097 0.080 Uiso 1 2 a calc R . .
H21B H 0.6600 0.4139 0.9209 0.080 Uiso 1 2 a calc R . .
O218 O 0.8003(4) 0.4049(3) 1.0651(4) 0.1405(16) Uani 1 2 a d . . .
C219 C 0.9034(5) 0.3779(3) 1.0068(4) 0.0914(12) Uani 1 2 a d . . .
O220 O 0.9071(3) 0.4221(2) 0.8994(3) 0.0947(9) Uani 1 2 a d . . .
C221 C 0.5584(4) 0.5699(3) 0.7579(5) 0.0972(13) Uani 1 2 a d . . .
O221 O 0.5183(4) 0.5286(4) 0.8247(6) 0.186(3) Uani 1 2 a d . . .
O222 O 0.4877(3) 0.6206(3) 0.6975(4) 0.1152(11) Uani 1 2 a d . . .
C223 C 0.3511(5) 0.6209(5) 0.7092(8) 0.135(2) Uani 1 2 a d . . .
H22A H 0.3056 0.5936 0.6392 0.080 Uiso 1 2 a calc R . .
H22B H 0.3398 0.5948 0.7854 0.080 Uiso 1 2 a calc R . .
C224 C 0.3026(6) 0.6809(5) 0.7118(11) 0.214(6) Uani 1 2 a d . . .
H22C H 0.2174 0.6758 0.7312 0.080 Uiso 1 2 a calc R . .
H22D H 0.2998 0.7041 0.6315 0.080 Uiso 1 2 a calc R . .
H22E H 0.3520 0.7105 0.7749 0.080 Uiso 1 2 a calc R . .
C225 C 0.8852(9) 0.3009(4) 0.9670(7) 0.167(3) Uani 1 2 a d . . .
H22F H 0.8972 0.2695 1.0394 0.080 Uiso 1 2 a calc R . .
H22G H 0.9462 0.2883 0.9127 0.080 Uiso 1 2 a calc R . .
H22H H 0.8004 0.2945 0.9229 0.080 Uiso 1 2 a calc R . .
C226 C 1.0195(5) 0.3867(4) 1.1000(4) 0.1131(16) Uani 1 2 a d . . .
H22I H 1.0929 0.3722 1.0632 0.080 Uiso 1 2 a calc R . .
H22J H 1.0128 0.3564 1.1717 0.080 Uiso 1 2 a calc R . .
H22K H 1.0281 0.4372 1.1256 0.080 Uiso 1 2 a 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
C11 C17 1.342(4) . ?
C11 C115 1.459(5) . ?
C11 C12 1.496(4) . ?
C12 C13 1.536(5) . ?
C12 C18 1.548(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.537(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.505(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O15 1.199(4) . ?
C15 C16 1.539(5) . ?
C16 C17 1.511(5) . ?
C16 C121 1.523(5) . ?
C16 C18 1.574(5) . ?
C17 C19 1.508(5) . ?
C18 C116 1.520(5) . ?
C18 H18 0.9800 . ?
C19 C110 1.520(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C110 C111 1.362(5) . ?
C110 C115 1.403(5) . ?
C111 C112 1.393(6) . ?
C111 H111 0.9300 . ?
C112 C113 1.360(6) . ?
C112 H112 0.9300 . ?
C113 C114 1.388(5) . ?
C113 H113 0.9300 . ?
C114 C115 1.386(5) . ?
C114 H114 0.9300 . ?
C116 O120 1.436(4) . ?
C116 C117 1.520(5) . ?
C116 H116 0.9800 . ?
C117 O118 1.387(5) . ?
C117 H11A 0.9700 . ?
C117 H11B 0.9700 . ?
O118 C119 1.420(5) . ?
C119 O120 1.411(4) . ?
C119 C126 1.470(6) . ?
C119 C125 1.481(6) . ?
C121 O121 1.183(5) . ?
C121 O122 1.297(5) . ?
O122 C123 1.475(5) . ?
C123 C124 1.412(9) . ?
C123 H12A 0.9700 . ?
C123 H12B 0.9700 . ?
C124 H12C 0.9600 . ?
C124 H12D 0.9600 . ?
C124 H12E 0.9600 . ?
C125 H12F 0.9600 . ?
C125 H12G 0.9600 . ?
C125 H12H 0.9600 . ?
C126 H12I 0.9600 . ?
C126 H12J 0.9600 . ?
C126 H12K 0.9600 . ?
C21 C27 1.323(5) . ?
C21 C215 1.466(5) . ?
C21 C22 1.499(4) . ?
C22 C23 1.534(5) . ?
C22 C28 1.549(5) . ?
C22 H22 0.9800 . ?
C23 C24 1.532(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.514(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O25 1.210(5) . ?
C25 C26 1.525(6) . ?
C26 C221 1.515(6) . ?
C26 C27 1.525(5) . ?
C26 C28 1.567(5) . ?
C27 C29 1.492(5) . ?
C28 C216 1.529(5) . ?
C28 H28 0.9800 . ?
C29 C210 1.495(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C210 C211 1.380(5) . ?
C210 C215 1.398(5) . ?
C211 C212 1.382(7) . ?
C211 H211 0.9300 . ?
C212 C213 1.364(7) . ?
C212 H212 0.9300 . ?
C213 C214 1.400(6) . ?
C213 H213 0.9300 . ?
C214 C215 1.372(5) . ?
C214 H214 0.9300 . ?
C216 O220 1.417(5) . ?
C216 C217 1.516(6) . ?
C216 H216 0.9800 . ?
C217 O218 1.425(6) . ?
C217 H21A 0.9700 . ?
C217 H21B 0.9700 . ?
O218 C219 1.425(6) . ?
C219 O220 1.414(5) . ?
C219 C225 1.470(8) . ?
C219 C226 1.478(7) . ?
C221 O221 1.163(6) . ?
C221 O222 1.300(6) . ?
O222 C223 1.471(6) . ?
C223 C224 1.210(9) . ?
C223 H22A 0.9700 . ?
C223 H22B 0.9700 . ?
C224 H22C 0.9600 . ?
C224 H22D 0.9600 . ?
C224 H22E 0.9600 . ?
C225 H22F 0.9600 . ?
C225 H22G 0.9600 . ?
C225 H22H 0.9600 . ?
C226 H22I 0.9600 . ?
C226 H22J 0.9600 . ?
C226 H22K 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653805
