#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008240.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_2008240
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  425
_journal_page_last  427
_publ_section_title
;
Equilin
;
loop_
_publ_author_name
  'Sawicki, Mark W.'
  'Li, Naiyin'
  'Ghosh, Debashis'
_chemical_name_common  'Equilin'
_chemical_formula_moiety  'C18 H20 O2'
_chemical_formula_sum  'C18 H20 O2'
_chemical_formula_weight  268.34
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  6.5429(8)
_cell_length_b  9.0345(9)
_cell_length_c  23.894(4)
_cell_angle_alpha  90.000(11)
_cell_angle_beta  90.000(11)
_cell_angle_gamma  90.000(10)
_cell_volume  1412.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.262
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O3 0.6715(2) 0.3917(2) 0.69027(5) 0.0596(4) Uani d . 1 . . O
  H3 0.5785 0.3942 0.7133 0.089 Uiso calc R 1 . . H
  O17 0.1041(3) 0.6460(2) 0.27757(6) 0.0715(5) Uani d . 1 . . O
  C1 0.3261(2) 0.48816(19) 0.57538(7) 0.0387(4) Uani d . 1 . . C
  H1 0.1909 0.5163 0.5697 0.046 Uiso calc R 1 . . H
  C2 0.3925(3) 0.4620(2) 0.62922(7) 0.0421(4) Uani d . 1 . . C
  H2 0.3030 0.4717 0.6592 0.051 Uiso calc R 1 . . H
  C3 0.5953(3) 0.42091(18) 0.63829(7) 0.0395(4) Uani d . 1 . . C
  C4 0.7261(3) 0.40779(18) 0.59306(7) 0.0381(4) Uani d . 1 . . C
  H4 0.8617 0.3813 0.5990 0.046 Uiso calc R 1 . . H
  C5 0.6574(2) 0.43365(15) 0.53868(6) 0.0317(3) Uani d . 1 . . C
  C6 0.8056(3) 0.41502(18) 0.49081(7) 0.0386(4) Uani d . 1 . . C
  H6A 0.9024 0.4963 0.4916 0.046 Uiso calc R 1 . . H
  H6B 0.8818 0.3241 0.4964 0.046 Uiso calc R 1 . . H
  C7 0.7072(3) 0.41019(17) 0.43433(7) 0.0370(4) Uani d . 1 . . C
  H7 0.7867 0.3806 0.4041 0.044 Uiso calc R 1 . . H
  C8 0.5139(2) 0.44542(16) 0.42477(6) 0.0324(3) Uani d . 1 . . C
  C9 0.3683(2) 0.49212(16) 0.47074(6) 0.0311(3) Uani d . 1 . . C
  H9 0.2506 0.4254 0.4683 0.037 Uiso calc R 1 . . H
  C10 0.4547(2) 0.47390(15) 0.52903(6) 0.0311(3) Uani d . 1 . . C
  C11 0.2859(3) 0.64931(17) 0.45876(6) 0.0379(4) Uani d . 1 . . C
  H11A 0.1854 0.6751 0.4870 0.046 Uiso calc R 1 . . H
  H11B 0.3974 0.7197 0.4614 0.046 Uiso calc R 1 . . H
  C12 0.1878(3) 0.66123(17) 0.40066(7) 0.0393(4) Uani d . 1 . . C
  H12A 0.0655 0.6007 0.3993 0.047 Uiso calc R 1 . . H
  H12B 0.1487 0.7631 0.3935 0.047 Uiso calc R 1 . . H
  C13 0.3374(3) 0.60988(17) 0.35596(6) 0.0374(4) Uani d . 1 . . C
  C14 0.4131(3) 0.45146(17) 0.36869(6) 0.0354(3) Uani d . 1 . . C
  H14 0.2903 0.3898 0.3716 0.042 Uiso calc R 1 . . H
  C15 0.5217(4) 0.4030(2) 0.31496(7) 0.0509(5) Uani d . 1 . . C
  H15A 0.5318 0.2961 0.3126 0.061 Uiso calc R 1 . . H
  H15B 0.6574 0.4457 0.3124 0.061 Uiso calc R 1 . . H
  C16 0.3786(4) 0.4655(3) 0.26947(7) 0.0571(5) Uani d . 1 . . C
  H16A 0.4574 0.5070 0.2389 0.069 Uiso calc R 1 . . H
  H16B 0.2909 0.3881 0.2548 0.069 Uiso calc R 1 . . H
  C17 0.2524(3) 0.5847(2) 0.29772(7) 0.0486(4) Uani d . 1 . . C
  C18 0.5152(3) 0.7207(2) 0.34956(8) 0.0544(5) Uani d . 1 . . C
  H18A 0.5963 0.6941 0.3176 0.082 Uiso calc R 1 . . H
  H18B 0.5986 0.7183 0.3826 0.082 Uiso calc R 1 . . H
  H18C 0.4612 0.8186 0.3445 0.082 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O3 0.0613(8) 0.0833(10) 0.0343(6) 0.0124(8) -0.0020(6) 0.0096(7)
  O17 0.0918(12) 0.0792(11) 0.0436(7) 0.0257(10) -0.0176(8) -0.0085(7)
  C1 0.0368(7) 0.0465(8) 0.0326(7) 0.0013(7) 0.0041(6) -0.0023(6)
  C2 0.0449(8) 0.0506(9) 0.0309(7) 0.0009(7) 0.0072(7) -0.0007(7)
  C3 0.0497(8) 0.0381(8) 0.0308(7) 0.0013(7) 0.0002(7) 0.0030(6)
  C4 0.0387(8) 0.0356(7) 0.0400(8) 0.0009(6) -0.0003(6) 0.0027(6)
  C5 0.0345(7) 0.0257(6) 0.0350(7) -0.0012(5) 0.0039(6) 0.0002(5)
  C6 0.0357(7) 0.0411(8) 0.0390(8) 0.0045(6) 0.0059(6) 0.0024(6)
  C7 0.0406(8) 0.0345(7) 0.0360(7) 0.0024(6) 0.0105(6) -0.0026(6)
  C8 0.0413(7) 0.0268(6) 0.0291(7) -0.0019(6) 0.0063(6) -0.0029(5)
  C9 0.0333(6) 0.0317(6) 0.0283(7) -0.0004(5) 0.0032(5) -0.0027(5)
  C10 0.0347(7) 0.0300(6) 0.0286(7) -0.0014(6) 0.0024(6) -0.0015(5)
  C11 0.0464(8) 0.0352(7) 0.0322(7) 0.0085(7) -0.0001(6) -0.0061(5)
  C12 0.0499(9) 0.0332(7) 0.0347(7) 0.0054(7) -0.0007(7) -0.0012(6)
  C13 0.0505(9) 0.0300(7) 0.0318(7) -0.0026(7) 0.0024(6) 0.0002(6)
  C14 0.0458(8) 0.0303(6) 0.0301(7) -0.0004(6) 0.0045(6) -0.0040(6)
  C15 0.0700(12) 0.0509(9) 0.0317(8) 0.0084(9) 0.0070(8) -0.0083(7)
  C16 0.0830(14) 0.0584(11) 0.0300(8) 0.0055(11) 0.0022(9) -0.0078(7)
  C17 0.0672(12) 0.0459(9) 0.0328(8) -0.0003(9) -0.0007(7) 0.0008(7)
  C18 0.0706(12) 0.0434(9) 0.0491(10) -0.0158(9) 0.0069(9) 0.0075(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O3 C3 . 1.364(2) yes
  O3 H3 . 0.8200 no
  O17 C17 . 1.216(3) yes
  C1 C2 . 1.378(2) n
  C1 C10 . 1.3971(19) n
  C1 H1 . 0.9300 no
  C2 C3 . 1.395(3) n
  C2 H2 . 0.9300 no
  C3 C4 . 1.383(2) n
  C4 C5 . 1.395(2) n
  C4 H4 . 0.9300 no
  C5 C10 . 1.394(2) n
  C5 C6 . 1.509(2) yes
  C6 C7 . 1.496(2) yes
  C6 H6A . 0.9700 no
  C6 H6B . 0.9700 no
  C7 C8 . 1.324(2) yes
  C7 H7 . 0.9300 no
  C8 C14 . 1.494(2) yes
  C8 C9 . 1.5140(19) yes
  C9 C10 . 1.5122(19) yes
  C9 C11 . 1.546(2) yes
  C9 H9 . 0.9800 no
  C11 C12 . 1.534(2) n
  C11 H11A . 0.9700 no
  C11 H11B . 0.9700 no
  C12 C13 . 1.521(2) n
  C12 H12A . 0.9700 no
  C12 H12B . 0.9700 no
  C13 C17 . 1.516(2) n
  C13 C18 . 1.542(2) n
  C13 C14 . 1.545(2) n
  C14 C15 . 1.531(2) n
  C14 H14 . 0.9800 no
  C15 C16 . 1.542(3) n
  C15 H15A . 0.9700 no
  C15 H15B . 0.9700 no
  C16 C17 . 1.516(3) n
  C16 H16A . 0.9700 no
  C16 H16B . 0.9700 no
  C18 H18A . 0.9600 no
  C18 H18B . 0.9600 no
  C18 H18C . 0.9600 no
_cod_database_code 2008240