#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007466.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_2007466
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  1049
_journal_page_last  1052
_publ_section_title
;
  Benzophenone Crown Ether Acetals with 14- and 17-Membered Rings
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'Hatsue Tamura'
  'Shinya Ueno'
  'Kazuhide Ogawa'
  'Toshikazu Nagai'
  'Takumi Oshima'
_chemical_formula_sum  'C21 H26 O5'
_chemical_formula_weight  358.43
_chemical_melting_point  .362E-305
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,  -z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,  +z'
_cell_length_a  13.367(3)
_cell_length_b  10.019(2)
_cell_length_c  15.554(2)
_cell_angle_alpha  90
_cell_angle_beta  109.560(10)
_cell_angle_gamma  90
_cell_volume  1962.8(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.213
_diffrn_ambient_temperature  296
_refine_ls_R_factor_obs  .050
_refine_ls_wR_factor_obs  .057
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
  O1  .89110(10)
  .14720(10)
  .30009(9)  .0438(4) Uani ? ?
  O2  .98820(10)
  .0355(2)  .12180(10)
  .0564(5) Uani ? ?
  O3  .79670(10)
  -.1234(2)  .07690(10)
  .0630(6) Uani ? ?
  O4  .62410(10)
  .0424(2)  .09020(10)
  .0585(5) Uani ? ?
  O5  .71660(10)
  .2247(2)  .24870(10)
  .0502(5) Uani ? ?
  C1  .8180(2)  .2396(2)  .31490(10)
  .0400(6) Uani ? ?
  C2  .8971(2)  .1485(2)  .20950(10)
  .0487(7) Uani ? ?
  C3  .9794(2)  .0492(3)  .2101(2)  .0558(7) Uani ? ?
  C4  .9760(2)  -.0969(3)  .0869(2)  .0587(8) Uani ? ?
  C5  .8659(2)  -.1250(3)  .0252(2)  .0692(9) Uani ? ?
  C6  .6885(2)  -.1345(3)  .0228(2)  .0698(9) Uani ? ?
  C7  .6220(2)  -.0982(3)  .0790(2)  .0612(8) Uani ? ?
  C8  .5807(2)  .0850(3)  .1572(2)  .0701(9) Uani ? ?
  C9  .6640(2)  .1013(3)  .2497(2)  .0647(8) Uani ? ?
  C10  .8160(2)  .2121(2)  .41120(10)
  .0425(6) Uani ? ?
  C11  .8860(2)  .1273(3)  .4705(2)  .0574(8) Uani ? ?
  C12  .8808(3)  .1045(3)  .5570(2)  .0770(10)
  Uani ? ?
  C13  .8047(3)  .1659(3)  .5839(2)  .0770(10)
  Uani ? ?
  C14  .7356(3)  .2517(4)  .5259(2)  .0810(10)
  Uani ? ?
  C15  .7408(2)  .2760(3)  .4395(2)  .0686(9) Uani ? ?
  C16  .8526(2)  .3830(2)  .30640(10)
  .0425(6) Uani ? ?
  C17  .9465(2)  .4292(3)  .3688(2)  .0585(8) Uani ? ?
  C18  .9815(3)  .5578(3)  .3633(2)  .0770(10)
  Uani ? ?
  C19  .9226(3)  .6398(3)  .2945(3)  .0870(10)
  Uani ? ?
  C20  .8306(3)  .5960(3)  .2320(2)  .0800(10)
  Uani ? ?
  C21  .7943(2)  .4678(3)  .2380(2)  .0603(8) Uani ? ?
  H1  .8306  .1242  .1661  .0584 Uiso calc C2
  H2  .9168  .2346  .1952  .0584 Uiso calc C2
  H3  .9608  -.0347  .2289  .0670 Uiso calc C3
  H4 1.0458  .0774  .2518  .0670 Uiso calc C3
  H5 1.0235  -.1096  .0538  .0704 Uiso calc C4
  H6  .9932  -.1575  .1367  .0704 Uiso calc C4
  H7  .8636  -.2102  -.0022  .0831 Uiso calc C5
  H8  .8446  -.0587  -.0210  .0831 Uiso calc C5
  H9  .6735  -.0759  -.0279  .0838 Uiso calc C6
  H10  .6736  -.2238  .0017  .0838 Uiso calc C6
  H11  .6493  -.1400  .1370  .0734 Uiso calc C7
  H12  .5511  -.1269  .0492  .0734 Uiso calc C7
  H13  .5462  .1683  .1389  .0841 Uiso calc C8
  H14  .5304  .0206  .1615  .0841 Uiso calc C8
  H15  .7133  .0297  .2613  .0776 Uiso calc C9
  H16  .6317  .1030  .2956  .0776 Uiso calc C9
  H17  .9387  .0835  .4523  .0689 Uiso calc C11
  H18  .9304  .0460  .5977  .0923 Uiso calc C12
  H19  .8001  .1487  .6425  .0923 Uiso calc C13
  H20  .6833  .2955  .5446  .0968 Uiso calc C14
  H21  .6926  .3369  .3998  .0823 Uiso calc C15
  H22  .9875  .3717  .4160  .0703 Uiso calc C17
  H23 1.0458  .5888  .4068  .0925 Uiso calc C18
  H24  .9462  .7283  .2904  .1045 Uiso calc C19
  H25  .7911  .6534  .1840  .0965 Uiso calc C20
  H26  .7292  .4383  .1949  .0724 Uiso calc C21
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
  O1  .0585(9)  .0425(9)  .0374(8)  .0088(7)  .0253(7)  .0048(6)
  O2  .0800(10)
  .0550(10)
  .0449(9)  .0049(9)  .0348(9)  -.0008(7)
  O3  .0650(10)
  .0750(10)
  .0500(9)  .0012(9)  .0202(8)  -.0038(9)
  O4  .0620(10)
  .0570(10)
  .0580(10)
  -.0057(9)  .0223(8)  -.0049(8)
  O5  .0482(9)  .0580(10)
  .0433(8)  -.0013(8)  .0133(7)  .0009(7)
  C1  .0480(10)
  .0400(10)
  .0350(10)
  .0050(10)
  .0178(9)  .0029(9)
  C2  .0630(10)
  .0500(10)
  .0410(10)
  .0040(10)
  .0290(10)
  .0040(10)
  C3  .067(2)  .068(2)  .0360(10)
  .0140(10)
  .0210(10)
  .0000(10)
  C4  .073(2)  .056(2)  .0570(10)
  .0110(10)
  .0360(10)
  -.0040(10)
  C5  .090(2)  .071(2)  .055(2)  -.002(2)  .0350(10)
  -.0140(10)
  C6  .075(2)  .066(2)  .061(2)  -.0080(10)
  .0130(10)
  -.0160(10)
  C7  .0570(10)
  .054(2)  .066(2)  -.0090(10)
  .0120(10)
  .0020(10)
  C8  .0470(10)
  .094(2)  .072(2)  -.0110(10)
  .0240(10)
  -.018(2)
  C9  .066(2)  .080(2)  .0540(10)
  -.0190(10)
  .0280(10)
  -.0070(10)
  C10  .0540(10)
  .0410(10)
  .0380(10)
  -.0020(10)
  .0220(10)
  .0011(9)
  C11  .078(2)  .057(2)  .0450(10)
  .0130(10)
  .0310(10)
  .0130(10)
  C12  .115(2)  .074(2)  .0490(10)
  .014(2)  .037(2)  .0220(10)
  C13  .113(2)  .083(2)  .051(2)  -.010(2)  .050(2)  .0080(10)
  C14  .089(2)  .109(3)  .062(2)  .008(2)  .049(2)  -.004(2)
  C15  .079(2)  .089(2)  .0490(10)
  .026(2)  .0350(10)
  .0060(10)
  C16  .0560(10)
  .0410(10)
  .0360(10)
  .0050(10)
  .0230(10)
  .0019(9)
  C17  .070(2)  .055(2)  .0530(10)
  -.0050(10)
  .0240(10)
  .0020(10)
  C18  .103(2)  .062(2)  .076(2)  -.027(2)  .043(2)  -.011(2)
  C19  .145(3)  .048(2)  .093(2)  -.017(2)  .072(2)  -.002(2)
  C20  .129(3)  .050(2)  .074(2)  .018(2)  .049(2)  .023(2)
  C21  .081(2)  .057(2)  .0460(10)
  .0110(10)
  .0260(10)
  .0110(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . . 1.420(2) yes
  O1 C2 . . 1.438(2) yes
  O2 C3 . . 1.424(3) yes
  O2 C4 . . 1.421(3) yes
  O3 C5 . . 1.415(3) yes
  O3 C6 . . 1.413(3) yes
  O4 C7 . . 1.419(3) yes
  O4 C8 . . 1.418(3) yes
  O5 C1 . . 1.409(2) yes
  O5 C9 . . 1.426(3) yes
  C1 C10 . . 1.532(3) no
  C1 C16 . . 1.528(3) no
  C2 C3 . . 1.481(3) yes
  C4 C5 . . 1.491(4) yes
  C6 C7 . . 1.485(4) yes
  C8 C9 . . 1.505(4) yes
  C10 C11 . . 1.367(3) no
  C10 C15 . . 1.383(3) no
  C11 C12 . . 1.389(3) no
  C12 C13 . . 1.369(4) no
  C13 C14 . . 1.359(4) no
  C14 C15 . . 1.390(4) no
  C16 C17 . . 1.384(3) no
  C16 C21 . . 1.381(3) no
  C17 C18 . . 1.383(4) no
  C18 C19 . . 1.371(4) no
  C19 C20 . . 1.359(4) no
  C20 C21 . . 1.387(4) no
_cod_database_code 2007466