#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003677.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003677
loop_
_publ_author_name
'Yufit, D. S.'
'Struchkov, Yu. T.'
'Kozhushkov, S. I.'
'De Meijere, A.'
_publ_section_title
;
 Ethyl Pentaspiro[2.0.2.0.0.2.0.2.0.1]tetradeca-14-ylideneacetate,
 C₁₈H₂₂O₂
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1325
_journal_page_last               1327
_journal_paper_doi               10.1107/S0108270194013971
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Ethanol
_chemical_formula_sum            'C18 H22 O2'
_chemical_formula_weight         270.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.685(7)
_cell_length_b                   25.364(9)
_cell_length_c                   7.579(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    143
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      11
_cell_volume                     3015(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2652
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       'Transparent plate'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2272
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2272
_reflns_number_total             2652
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1025.cif
_cod_data_source_block           ka1025a
_cod_database_code               2003677
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .1253(1) .4182(1) .0991(2) .029(1)
O(2) -.0077(1) .4280(1) .2073(3) .030(1)
C(1) .1724(2) .3252(1) .7301(4) .035(1)
C(2) .1504(2) .2776(1) .6225(4) .034(1)
C(3) .0864(2) .3212(1) .6430(3) .023(1)
C(4) -.0010(2) .3197(1) .7257(4) .024(1)
C(5) -.0233(2) .3187(1) .9179(4) .037(1)
C(6) -.0470(2) .2730(1) .8016(4) .037(1)
C(7) -.0322(2) .3581(1) .5854(3) .022(1)
C(8) -.0909(2) .4043(1) .6132(4) .023(1)
C(9) -.1237(2) .4332(1) .7701(4) .030(1)
C(10) -.0845(2) .4622(1) .6139(4) .031(1)
C(11) -.1183(2) .3617(1) .4990(4) .026(1)
C(12) -.1931(2) .3264(2) .4753(5) .039(1)
C(13) -.1526(2) .3546(1) .3192(4) .031(1)
C(14) .0548(2) .3571(1) .5009(3) .021(1)
C(15) .0963(2) .3758(1) .3613(4) .025(1)
C(16) .0631(2) .4100(1) .2197(4) .024(1)
C(17) .1034(2) .4502(1) -.0529(4) .029(1)
C(18) .1841(2) .4718(1) -.1283(5) .039(1)
H(11) .213(2) .353(1) .677(4) .03(1)
H(12) .173(2) .324(1) .852(5) .04(1)
H(21) .178(2) .274(1) .497(5) .05(1)
H(22) .139(2) .245(1) .683(4) .04(1)
H(51) .021(2) .313(1) .991(4) .03(1)
H(52) -.070(2) .341(1) .962(5) .05(1)
H(61) -.015(2) .242(1) .817(4) .04(1)
H(62) -.106(2) .268(1) .758(5) .05(1)
H(91) -.089(2) .430(1) .888(4) .03(1)
H(92) -.181(2) .435(1) .789(5) .05(1)
H(101) -.032(2) .480(1) .628(4) .04(1)
H(102) -.123(2) .480(1) .536(4) .04(1)
H(121) -.183(2) .288(2) .488(5) .06(1)
H(122) -.244(3) .341(1) .515(5) .06(1)
H(131) -.185(2) .383(1) .270(4) .03(1)
H(132) -.121(2) .331(1) .228(4) .04(1)
H(15) .156(2) .366(1) .352(4) .04(1)
H(171) .073(2) .426(1) -.133(4) .04(1)
H(172) .062(2) .478(1) -.014(4) .03(1)
H(181) .171(2) .494(1) -.228(6) .06(1)
H(182) .216(2) .494(1) -.032(5) .06(1)
H(183) .223(2) .444(1) -.166(5) .05(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(16) O(1) C(17) 116.9(2) yes
C(2) C(1) C(3) 59.9(2) yes
C(1) C(2) C(3) 60.4(2) yes
C(1) C(3) C(2) 59.7(2) yes
C(1) C(3) C(4) 129.4(2) yes
C(2) C(3) C(4) 129.3(2) yes
C(1) C(3) C(14) 124.8(2) yes
C(2) C(3) C(14) 126.6(2) yes
C(4) C(3) C(14) 90.8(2) yes
C(3) C(4) C(5) 128.1(3) yes
C(3) C(4) C(6) 127.9(2) yes
C(5) C(4) C(6) 60.1(2) yes
C(3) C(4) C(7) 89.2(2) yes
C(5) C(4) C(7) 128.0(2) yes
C(6) C(4) C(7) 128.2(2) yes
C(4) C(5) C(6) 60.0(2) yes
C(4) C(6) C(5) 59.8(2) yes
C(7) C(8) C(10) 137.3(2) yes
C(9) C(8) C(10) 61.9(2) yes
C(7) C(8) C(11) 61.2(2) yes
C(9) C(8) C(11) 137.9(2) yes
C(10) C(8) C(11) 140.0(3) yes
C(8) C(9) C(10) 58.5(2) yes
C(8) C(10) C(9) 59.6(2) yes
C(7) C(11) C(8) 61.3(2) yes
C(7) C(11) C(12) 136.4(3) yes
C(8) C(11) C(12) 139.0(3) yes
C(7) C(11) C(13) 136.2(2) yes
C(8) C(11) C(13) 138.6(3) yes
C(12) C(11) C(13) 61.8(2) yes
C(11) C(12) C(13) 58.7(2) yes
C(11) C(13) C(12) 59.5(2) yes
C(3) C(14) C(7) 90.2(2) yes
C(3) C(14) C(15) 128.9(2) yes
C(4) C(7) C(8) 126.6(2) yes
C(4) C(7) C(11) 129.2(2) yes
C(8) C(7) C(11) 57.6(2) yes
C(4) C(7) C(14) 89.8(2) yes
C(8) C(7) C(14) 128.7(2) yes
C(11) C(7) C(14) 129.0(2) yes
C(7) C(8) C(9) 135.0(2) yes
C(7) C(14) C(15) 140.9(2) yes
C(14) C(15) C(16) 128.0(2) yes
O(1) C(16) O(2) 123.6(2) yes
O(1) C(16) C(15) 109.1(2) yes
O(2) C(16) C(15) 127.3(3) yes
O(1) C(17) C(18) 107.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(16) 1.353(3) yes
O(1) C(17) 1.450(4) yes
O(2) C(16) 1.204(3) yes
C(1) C(2) 1.497(5) yes
C(1) C(3) 1.506(4) yes
C(2) C(3) 1.500(4) yes
C(3) C(4) 1.507(4) yes
C(3) C(14) 1.496(4) yes
C(4) C(5) 1.499(4) yes
C(4) C(6) 1.502(4) yes
C(4) C(7) 1.522(4) yes
C(5) C(6) 1.503(5) yes
C(7) C(8) 1.505(4) yes
C(7) C(11) 1.504(4) yes
C(7) C(14) 1.507(4) yes
C(8) C(9) 1.490(4) yes
C(8) C(10) 1.471(4) yes
C(8) C(11) 1.449(4) yes
C(9) C(10) 1.523(4) yes
C(11) C(12) 1.487(4) yes
C(11) C(13) 1.476(4) yes
C(12) C(13) 1.522(5) yes
C(14) C(15) 1.330(4) yes
C(15) C(16) 1.474(4) yes
C(17) C(18) 1.494(5) yes
