#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/05/2200535.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_2200535
loop_
_publ_author_name
'Deschamps, Jeffrey R.'
'George, Clifford'
'Flippen-Anderson, Judith L.'
'Spencer, Gayland'
_publ_section_title
;
A new cryptocarya lactone
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o648
_journal_page_last               o649
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H18 O4'
_chemical_formula_sum            'C19 H18 O4'
_chemical_formula_weight         310.33
_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                 92.5430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.24720(10)
_cell_length_b                   5.25280(10)
_cell_length_c                   58.7260(10)
_cell_measurement_temperature    153(2)
_cell_volume                     1617.04(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.275
_[local]_cod_cif_authors_sg_H-M  'P 21'
_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_database_code               2200535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
C1 .2934(12) 1.2065(17) .76835(10) .091(2) Uani d . 1 . . C
H1A .3429 1.2671 .7543 .109 Uiso calc R 1 A 1 H
C2 .471(2) 1.154(3) .7848(2) .085(4) Uani d P .502(7) B 1 C
H2A .6421 1.1688 .7817 .102 Uiso calc PR .502(7) B 1 H
C3 .4085(19) 1.080(2) .80548(17) .067(3) Uani d P .502(7) B 1 C
H3A .5371 1.0725 .8169 .080 Uiso calc PR .502(7) B 1 H
C5 -.0327(19) 1.088(2) .79383(14) .066(3) Uani d P .502(7) B 1 C
H5A -.2026 1.0779 .7976 .079 Uiso calc PR .502(7) B 1 H
C6 .0280(18) 1.170(2) .77219(14) .063(3) Uani d P .502(7) B 1 C
H6A -.0973 1.2004 .7608 .076 Uiso calc PR .502(7) B 1 H
C4 .1709(8) 1.0158(12) .81086(7) .0617(14) Uani d . 1 . . C
C2' .276(2) 1.349(3) .7861(2) .098(5) Uani d P .498(7) B 2 C
H2'A .3026 1.5229 .7843 .117 Uiso calc PR .498(7) B 2 H
C3' .221(2) 1.263(3) .8076(2) .087(4) Uani d P .498(7) B 2 C
H3'A .2178 1.3761 .8197 .104 Uiso calc PR .498(7) B 2 H
C5' .2214(18) .847(2) .79213(14) .063(3) Uani d P .498(7) B 2 C
H5'A .2150 .6715 .7942 .075 Uiso calc PR .498(7) B 2 H
C6' .279(2) .946(3) .77136(17) .075(3) Uani d P .498(7) B 2 C
H6'A .3076 .8374 .7592 .090 Uiso calc PR .498(7) B 2 H
C7 .1111(9) .9008(13) .83232(7) .0687(14) Uani d . 1 B . C
H7A .2060 .9529 .8452 .082 Uiso calc R 1 . . H
C8 -.0663(13) .7288(17) .83506(8) .111(3) Uani d . 1 . . C
H8A -.1650 .6826 .8222 .133 Uiso calc R 1 B . H
C9 -.1234(10) .6036(14) .85631(8) .0804(17) Uani d . 1 B . C
C10 -.3074(10) .4313(15) .85807(8) .089(2) Uani d . 1 . . C
H10A -.4289 .4158 .8461 .107 Uiso calc R 1 B . H
C11 -.3270(9) .2685(11) .87749(8) .0680(14) Uani d . 1 B . C
O3 -.4936(8) .1093(8) .87971(7) .0942(13) Uani d . 1 . . O
C12 -.1216(9) .3183(10) .89557(8) .0644(13) Uani d . 1 . . C
H12A -.1875 .2798 .9104 .077 Uiso calc R 1 B . H
H12B .0202 .2041 .8932 .077 Uiso calc R 1 . . H
C13 -.0255(8) .5870(10) .89574(7) .0543(11) Uani d . 1 B . C
H13A -.1624 .6980 .9007 .065 Uiso calc R 1 . . H
O2 .0434(6) .6687(7) .87367(4) .0668(10) Uani d . 1 . . O
C14 .2076(8) .6300(11) .91144(7) .0605(12) Uani d . 1 . . C
H14A .3290 .4945 .9090 .073 Uiso calc R 1 B . H
H14B .2871 .7889 .9072 .073 Uiso calc R 1 . . H
C15 .1557(7) .6395(9) .93609(6) .0526(11) Uani d . 1 B . C
H15A .0410 .4993 .9397 .063 Uiso calc R 1 . . H
O1 .0258(5) .8835(7) .94013(5) .0597(8) Uani d . 1 . . O
C16 -.0078(10) .9599(12) .96170(8) .0670(14) Uani d . 1 B . C
O4 -.1491(8) 1.1397(9) .96459(6) .0901(12) Uani d . 1 . . O
C17 .1388(11) .8355(12) .97991(8) .0740(15) Uani d . 1 . . C
H17A .0951 .8598 .9949 .089 Uiso calc R 1 B . H
C18 .3319(12) .6895(14) .97550(8) .0872(18) Uani d . 1 B . C
H18A .4324 .6249 .9876 .105 Uiso calc R 1 . . H
C19 .3970(9) .6229(14) .95181(8) .0793(16) Uani d . 1 . . C
H19A .4661 .4517 .9515 .095 Uiso calc R 1 B . H
H19B .5253 .7394 .9466 .095 Uiso calc R 1 . . H
C1A .7919(12) .6937(15) .73040(10) .0876(19) Uani d . 1 . . C
H1AA .8559 .7464 .7446 .105 Uiso calc R 1 C 3 H
C2A .738(2) .868(2) .71397(17) .076(3) Uani d P .515(7) D 3 C
H2AA .7645 1.0410 .7168 .091 Uiso calc PR .515(7) D 3 H
C3A .6455(17) .786(2) .69322(19) .071(3) Uani d P .515(7) D 3 C
H3AA .6261 .9064 .6816 .085 Uiso calc PR .515(7) D 3 H
C5A .6602(16) .356(2) .70547(13) .062(3) Uani d P .515(7) D 3 C
H5AA .6476 .1842 .7019 .074 Uiso calc PR .515(7) D 3 H
C6A .7507(18) .426(2) .72604(14) .068(3) Uani d P .515(7) D 3 C
H6AA .7864 .3053 .7373 .082 Uiso calc PR .515(7) D 3 H
C4A .5798(9) .5451(11) .68826(7) .0626(14) Uani d . 1 . . C
C2A' .533(2) .670(2) .72763(16) .077(3) Uani d P .485(7) D 4 C
H2AB .4328 .6968 .7401 .092 Uiso calc PR .485(7) D 4 H
C3A' .4193(18) .610(2) .70721(14) .063(3) Uani d P .485(7) D 4 C
H3AB .2425 .6090 .7053 .076 Uiso calc PR .485(7) D 4 H
C5A' .831(2) .607(3) .6913(2) .086(4) Uani d P .485(7) D 4 C
H5AB .9341 .6121 .6788 .103 Uiso calc PR .485(7) D 4 H
C6A' .935(2) .662(3) .71270(19) .081(4) Uani d P .485(7) D 4 C
H6AB 1.1107 .6775 .7147 .097 Uiso calc PR .485(7) D 4 H
C7A .4507(9) .4785(11) .66674(8) .0699(14) Uani d . 1 D . C
H7AA .4939 .5695 .6539 .084 Uiso calc R 1 . . H
C8A .2766(12) .2988(16) .66401(9) .108(3) Uani d . 1 . . C
H8AA .2366 .2053 .6768 .129 Uiso calc R 1 D . H
C9A .1454(10) .2362(12) .64308(7) .0774(17) Uani d . 1 D . C
C10A -.0310(11) .0469(13) .64090(8) .0870(18) Uani d . 1 . . C
H10B -.0424 -.0702 .6527 .104 Uiso calc R 1 D . H
C11A -.1997(8) .0206(11) .62118(8) .0670(14) Uani d . 1 D . C
O3A -.3607(7) -.1467(9) .61901(7) .0932(14) Uani d . 1 . . O
C12A -.1626(8) .2154(11) .60358(8) .0661(14) Uani d . 1 . . C
H12C -.2759 .3574 .6062 .079 Uiso calc R 1 D . H
H12D -.2096 .1438 .5888 .079 Uiso calc R 1 . . H
C13A .1093(8) .3134(10) .60331(7) .0565(12) Uani d . 1 D . C
H13B .2181 .1753 .5981 .068 Uiso calc R 1 . . H
O2A .2012(5) .3893(7) .62540(5) .0667(9) Uani d . 1 . . O
C14A .1435(9) .5403(10) .58798(7) .0598(12) Uani d . 1 . . C
H14C .0066 .6601 .5904 .072 Uiso calc R 1 D . H
H14D .3027 .6239 .5925 .072 Uiso calc R 1 . . H
C15A .1463(7) .4796(9) .56311(7) .0534(11) Uani d . 1 D . C
H15B .0039 .3650 .5591 .064 Uiso calc R 1 . . H
O1A .3864(5) .3476(7) .55923(5) .0586(9) Uani d . 1 . . O
C16A .4604(9) .3093(11) .53773(7) .0592(13) Uani d . 1 D . C
O4A .6348(7) .1650(9) .53516(6) .0844(12) Uani d . 1 . . O
C17A .3325(10) .4532(14) .51979(8) .0764(16) Uani d . 1 . . C
H17B .3531 .4070 .5047 .092 Uiso calc R 1 D . H
C18A .1886(11) .6470(14) .52429(8) .0840(18) Uani d . 1 D . C
H18B .1233 .7465 .5123 .101 Uiso calc R 1 . . H
C19A .1249(10) .7145(12) .54802(8) .0753(15) Uani d . 1 . . C
H19C -.0473 .7816 .5481 .090 Uiso calc R 1 D . H
H19D .2410 .8450 .5539 .090 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
C1 .105(5) .110(7) .058(3) -.021(4) .007(3) .001(4)
C2 .060(6) .104(11) .092(9) -.016(6) .016(5) -.015(7)
C3 .069(7) .066(8) .066(6) -.007(5) .002(5) -.007(5)
C5 .078(6) .066(7) .053(5) -.002(5) .004(4) .012(5)
C6 .082(7) .061(7) .046(5) -.011(5) -.002(4) -.003(5)
C4 .056(3) .072(5) .057(3) -.015(2) .002(2) -.006(2)
C2' .096(9) .085(11) .111(12) -.028(8) -.008(7) .030(9)
C3' .094(8) .075(11) .089(9) -.010(7) -.008(6) -.027(7)
C5' .082(6) .062(8) .044(5) -.019(5) .011(4) -.007(5)
C6' .082(7) .085(11) .058(6) -.015(6) .000(5) -.004(6)
C7 .073(3) .084(4) .049(3) -.010(3) .004(2) -.009(3)
C8 .127(5) .155(7) .050(3) -.072(5) -.006(3) .012(3)
C9 .095(3) .097(5) .049(3) -.029(4) -.002(2) .007(3)
C10 .081(3) .120(6) .064(3) -.045(4) -.011(2) -.004(3)
C11 .068(3) .070(4) .067(3) -.017(3) .007(2) -.015(3)
O3 .105(3) .066(3) .112(3) -.045(3) .001(2) .001(2)
C12 .079(3) .051(4) .063(3) -.012(2) .001(2) .002(2)
C13 .056(2) .053(3) .054(2) -.009(2) .0008(18) .008(2)
O2 .0749(18) .079(3) .0464(16) -.0255(18) -.0003(13) .0043(16)
C14 .060(2) .061(3) .061(3) -.007(2) .0043(19) .011(2)
C15 .060(2) .045(3) .052(2) -.010(2) -.0067(17) .013(2)
O1 .0674(17) .057(2) .0539(17) -.0010(15) -.0022(12) .0102(15)
C16 .079(3) .066(4) .056(3) -.018(3) -.004(2) .007(2)
O4 .108(3) .072(3) .090(3) .014(3) .008(2) -.006(2)
C17 .095(4) .073(4) .052(3) -.008(3) -.010(2) .007(3)
C18 .100(4) .095(5) .064(3) -.003(4) -.033(3) .011(3)
C19 .069(3) .093(5) .074(3) .003(3) -.017(2) .009(3)
C1A .098(4) .099(6) .065(3) -.027(4) -.006(3) -.005(3)
C2A .110(8) .044(7) .074(7) -.015(6) .009(5) -.020(6)
C3A .053(6) .065(8) .094(8) -.003(5) .010(5) .010(6)
C5A .072(6) .061(7) .052(5) -.017(5) -.002(4) .003(4)
C6A .084(6) .081(9) .040(5) -.011(5) .012(4) .006(5)
C4A .073(3) .063(4) .052(3) -.014(2) .003(2) .007(2)
C2A' .116(9) .066(9) .048(5) -.021(6) .003(5) -.001(5)
C3A' .068(6) .078(8) .044(5) -.027(5) .009(4) .006(5)
C5A' .070(8) .101(11) .091(8) -.003(7) .038(6) .023(7)
C6A' .061(6) .110(11) .070(8) -.011(7) -.009(6) .007(7)
C7A .086(3) .064(4) .060(3) -.009(3) .007(2) .002(2)
C8A .128(5) .141(7) .053(3) -.072(5) -.011(3) .025(3)
C9A .097(3) .094(5) .041(2) -.036(3) .000(2) .004(3)
C10A .115(4) .088(5) .059(3) -.041(4) .007(3) .008(3)
C11A .054(3) .079(4) .068(3) -.016(3) .013(2) -.004(3)
O3A .076(2) .101(4) .103(3) -.045(2) .0073(17) .009(2)
C12A .046(2) .081(4) .071(3) -.014(2) .0007(19) -.009(3)
C13A .062(2) .057(4) .049(2) -.012(2) -.0067(18) .000(2)
O2A .0762(18) .068(2) .0552(17) -.0213(17) -.0065(13) .0002(17)
C14A .069(3) .049(3) .060(3) -.012(2) -.0095(19) .001(2)
C15A .048(2) .050(3) .061(2) -.0081(19) -.0082(17) .007(2)
O1A .0573(16) .065(2) .0531(17) .0003(14) -.0087(12) .0039(15)
C16A .058(3) .070(4) .050(3) -.011(3) .002(2) -.009(2)
O4A .074(2) .098(3) .081(2) .007(2) .0021(16) -.013(2)
C17A .082(3) .100(5) .048(3) -.010(3) .001(2) .006(3)
C18A .098(4) .095(6) .058(3) -.008(4) -.013(3) .027(3)
C19A .086(3) .066(4) .074(3) .007(3) -.004(2) .022(3)
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
C1 C2' . 1.291(17) ?
C1 C2 . 1.340(13) ?
C1 C6' . 1.382(15) ?
C1 C6 . 1.433(11) ?
C2 C3 . 1.329(14) ?
C3 C4 . 1.343(11) ?
C5 C6 . 1.393(13) ?
C5 C4 . 1.480(10) ?
C4 C3' . 1.339(16) ?
C4 C7 . 1.444(7) ?
C4 C5' . 1.446(11) ?
C2' C3' . 1.382(18) ?
C5' C6' . 1.372(15) ?
C7 C8 . 1.312(9) ?
C8 C9 . 1.454(8) ?
C9 C10 . 1.331(8) ?
C9 O2 . 1.357(5) ?
C10 C11 . 1.432(8) ?
C11 O3 . 1.221(6) ?
C11 C12 . 1.502(6) ?
C12 C13 . 1.499(7) ?
C13 O2 . 1.427(5) ?
C13 C14 . 1.516(5) ?
C14 C15 . 1.485(6) ?
C15 O1 . 1.476(6) ?
C15 C19 . 1.536(5) ?
O1 C16 . 1.348(6) ?
C16 O4 . 1.217(7) ?
C16 C17 . 1.445(7) ?
C17 C18 . 1.306(8) ?
C18 C19 . 1.489(8) ?
C1A C6A' . 1.318(13) ?
C1A C2A . 1.352(13) ?
C1A C2A' . 1.365(13) ?
C1A C6A . 1.444(15) ?
C2A C3A . 1.362(15) ?
C3A C4A . 1.342(13) ?
C5A C6A . 1.330(13) ?
C5A C4A . 1.464(11) ?
C4A C5A' . 1.363(13) ?
C4A C7A . 1.450(7) ?
C4A C3A' . 1.465(12) ?
C2A' C3A' . 1.354(13) ?
C5A' C6A' . 1.378(15) ?
C7A C8A . 1.318(8) ?
C8A C9A . 1.420(7) ?
C9A O2A . 1.356(6) ?
C9A C10A . 1.360(8) ?
C10A C11A . 1.433(7) ?
C11A O3A . 1.222(6) ?
C11A C12A . 1.473(7) ?
C12A C13A . 1.518(6) ?
C13A O2A . 1.420(5) ?
C13A C14A . 1.509(7) ?
C14A C15A . 1.496(6) ?
C15A O1A . 1.465(5) ?
C15A C19A . 1.520(7) ?
O1A C16A . 1.353(5) ?
C16A O4A . 1.203(6) ?
C16A C17A . 1.438(7) ?
C17A C18A . 1.301(8) ?
C18A C19A . 1.490(8) ?