#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010729.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_2010729
loop_
_publ_author_name
'Kumar, V.S. Senthil'
'Nangia, Ashwini'
_publ_section_title
;
6-(1-Hydroxy-2,2-diphenylethyl)-4,4-diphenyl-2-cyclohexen-1-one
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              360
_journal_page_last               361
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C32 H28 O2'
_chemical_formula_sum            'C32 H28 O2'
_chemical_formula_weight         444.54
_chemical_melting_point          457
_chemical_name_common
;
4,4-Diphenyl-6-(2,2-diphenyl-1-hydroxyethyl)-2-cyclohexen-1-one
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.4580(10)
_cell_angle_beta                 77.8290(10)
_cell_angle_gamma                74.1380(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6111(9)
_cell_length_b                   11.5199(12)
_cell_length_c                   11.5621(12)
_cell_measurement_temperature    168(2)
_cell_volume                     1202.7(2)
_diffrn_ambient_temperature      168(2)
_exptl_crystal_density_diffrn    1.228
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '457 K' was changed to '457' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O2 .21625(9) .79715(8) .03529(7) .0288(2) Uani d . 1 . . O
H2A .1288(19) .8523(15) .0596(14) .060(5) Uiso d . 1 . . H
O1 .05489(9) 1.03957(7) -.12311(8) .0323(2) Uani d . 1 . . O
C3 .15696(12) .71694(10) -.17797(10) .0256(3) Uani d . 1 . . C
H3A .1077 .6939 -.0984 .036(3) Uiso calc R 1 . . H
H3B .2502 .6540 -.2004 .027(3) Uiso calc R 1 . . H
C19 .28497(12) .83579(11) -.07771(10) .0240(3) Uani d . 1 . . C
H19A .2960 .9189 -.0726 .024(3) Uiso calc R 1 . . H
C4 .05652(12) .72143(10) -.26778(10) .0249(3) Uani d . 1 . . C
C27 .52557(12) .73911(10) -.00771(10) .0250(3) Uani d . 1 . . C
C1 .05312(12) .94094(10) -.15400(10) .0244(3) Uani d . 1 . . C
C2 .19215(12) .83778(10) -.17246(10) .0238(3) Uani d . 1 . . C
H2B .2525 .8536 -.2511 .027(3) Uiso calc R 1 . . H
C6 -.08175(12) .92091(11) -.17872(10) .0265(3) Uani d . 1 . . C
H6A -.1729 .9789 -.1550 .027(3) Uiso calc R 1 . . H
C13 .00807(12) .60287(10) -.25498(10) .0254(3) Uani d . 1 . . C
C20 .43922(12) .74738(11) -.10649(10) .0248(3) Uani d . 1 . . C
H20A .4228 .6657 -.1088 .024(3) Uiso calc R 1 . . H
C5 -.08047(12) .82387(11) -.23345(10) .0266(3) Uani d . 1 . . C
H5A -.1702 .8185 -.2520 .031(3) Uiso calc R 1 . . H
C21 .52382(12) .77360(12) -.22888(11) .0299(3) Uani d . 1 . . C
C18 -.07550(13) .57393(11) -.14721(11) .0303(3) Uani d . 1 . . C
H18A -.0977 .6257 -.0829 .036(4) Uiso calc R 1 . . H
C7 .13479(13) .74501(11) -.39505(10) .0274(3) Uani d . 1 . . C
C28 .60319(13) .82251(12) .00076(11) .0316(3) Uani d . 1 . . C
H28A .5996 .8897 -.0541 .038(4) Uiso calc R 1 . . H
C14 .03896(13) .52476(11) -.34693(11) .0301(3) Uani d . 1 . . C
H14A .0961 .5421 -.4209 .033(3) Uiso calc R 1 . . H
C15 -.01239(14) .42189(12) -.33222(12) .0352(3) Uani d . 1 . . C
H15A .0096 .3698 -.3962 .050(4) Uiso calc R 1 . . H
C16 -.09516(14) .39447(12) -.22538(12) .0352(3) Uani d . 1 . . C
H16A -.1303 .3239 -.2156 .041(4) Uiso calc R 1 . . H
C17 -.12642(14) .47109(12) -.13265(12) .0335(3) Uani d . 1 . . C
H17A -.1831 .4529 -.0587 .042(4) Uiso calc R 1 . . H
C22 .52315(13) .89082(13) -.27422(12) .0362(3) Uani d . 1 . . C
H22A .4712 .9576 -.2264 .042(4) Uiso calc R 1 . . H
C12 .06060(15) .82371(11) -.47428(11) .0351(3) Uani d . 1 . . C
H12A -.0398 .8655 -.4489 .037(4) Uiso calc R 1 . . H
C32 .53036(14) .64335(11) .07555(11) .0324(3) Uani d . 1 . . C
H32A .4767 .5861 .0722 .036(4) Uiso calc R 1 . . H
C23 .59737(15) .91107(17) -.38812(13) .0495(4) Uani d . 1 . . C
H23A .5956 .9912 -.4176 .064(5) Uiso calc R 1 . . H
C29 .68620(14) .80874(13) .08883(12) .0380(3) Uani d . 1 . . C
H29A .7393 .8662 .0931 .048(4) Uiso calc R 1 . . H
C26 .60352(13) .67787(14) -.30046(12) .0405(3) Uani d . 1 . . C
H26A .6073 .5973 -.2713 .040(4) Uiso calc R 1 . . H
C8 .28133(15) .68630(15) -.43600(12) .0482(4) Uani d . 1 . . C
H8A .3348 .6315 -.3841 .068(5) Uiso calc R 1 . . H
C30 .69175(14) .71249(13) .16958(12) .0403(3) Uani d . 1 . . C
H30A .7495 .7027 .2289 .056(4) Uiso calc R 1 . . H
C31 .61263(15) .63020(12) .16366(12) .0390(3) Uani d . 1 . . C
H31A .6145 .5644 .2201 .052(4) Uiso calc R 1 . . H
C25 .67785(16) .69880(18) -.41447(14) .0551(5) Uani d . 1 . . C
H25A .7319 .6325 -.4622 .063(5) Uiso calc R 1 . . H
C9 .35127(17) .70596(17) -.55110(14) .0572(4) Uani d . 1 . . C
H9A .4520 .6654 -.5767 .079(6) Uiso calc R 1 . . H
C11 .13024(18) .84235(13) -.58962(13) .0472(4) Uani d . 1 . . C
H11A .0768 .8961 -.6422 .067(5) Uiso calc R 1 . . H
C10 .27585(18) .78397(14) -.62892(13) .0484(4) Uani d . 1 . . C
H10A .3235 .7971 -.7080 .062(5) Uiso calc R 1 . . H
C24 .67357(16) .8148(2) -.45844(13) .0574(5) Uani d . 1 . . C
H24A .7228 .8286 -.5368 .069 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
O2 .0228(4) .0345(5) .0261(5) -.0045(4) -.0032(3) .0005(4)
O1 .0267(4) .0266(5) .0435(5) -.0052(4) -.0080(4) -.0034(4)
C3 .0231(6) .0259(6) .0283(7) -.0042(5) -.0088(5) -.0012(5)
C19 .0203(6) .0256(6) .0273(6) -.0073(5) -.0055(5) -.0006(5)
C4 .0219(6) .0278(6) .0263(6) -.0071(5) -.0074(5) .0008(5)
C27 .0180(5) .0275(6) .0271(6) -.0009(5) -.0040(5) -.0044(5)
C1 .0237(6) .0263(7) .0229(6) -.0074(5) -.0039(5) .0020(5)
C2 .0192(6) .0272(6) .0248(6) -.0058(5) -.0037(5) -.0009(5)
C6 .0190(6) .0292(7) .0289(7) -.0033(5) -.0042(5) .0018(5)
C13 .0220(6) .0292(7) .0268(6) -.0060(5) -.0096(5) .0000(5)
C20 .0205(6) .0254(6) .0292(7) -.0050(5) -.0075(5) -.0011(5)
C5 .0210(6) .0326(7) .0276(6) -.0085(5) -.0082(5) .0046(5)
C21 .0168(6) .0438(8) .0292(7) -.0048(5) -.0084(5) -.0026(6)
C18 .0301(7) .0332(7) .0294(7) -.0095(5) -.0069(5) -.0035(5)
C7 .0276(6) .0306(7) .0281(7) -.0129(5) -.0066(5) -.0026(5)
C28 .0278(6) .0338(7) .0350(7) -.0096(5) -.0084(5) -.0006(6)
C14 .0319(6) .0328(7) .0258(7) -.0082(5) -.0073(5) .0003(5)
C15 .0436(8) .0325(7) .0329(7) -.0109(6) -.0129(6) -.0030(6)
C16 .0400(7) .0316(7) .0399(8) -.0155(6) -.0150(6) .0038(6)
C17 .0328(7) .0382(8) .0314(7) -.0139(6) -.0070(6) .0043(6)
C22 .0245(6) .0500(9) .0344(7) -.0105(6) -.0084(5) .0054(6)
C12 .0404(8) .0306(7) .0327(7) -.0082(6) -.0060(6) .0011(6)
C32 .0340(7) .0280(7) .0351(7) -.0059(5) -.0090(6) -.0019(5)
C23 .0318(8) .0778(12) .0415(9) -.0211(8) -.0127(6) .0173(8)
C29 .0309(7) .0458(8) .0418(8) -.0121(6) -.0113(6) -.0084(6)
C26 .0258(7) .0547(10) .0385(8) -.0023(6) -.0072(6) -.0117(7)
C8 .0305(7) .0748(11) .0346(8) -.0067(7) -.0055(6) -.0010(7)
C30 .0356(7) .0484(9) .0367(8) .0002(6) -.0177(6) -.0092(7)
C31 .0446(8) .0342(8) .0343(8) .0006(6) -.0148(6) .0016(6)
C25 .0280(7) .0939(14) .0392(9) -.0064(8) -.0010(6) -.0227(9)
C9 .0338(8) .0946(13) .0410(9) -.0187(8) .0036(7) -.0100(9)
C11 .0684(10) .0382(8) .0332(8) -.0151(8) -.0071(7) .0052(6)
C10 .0603(10) .0582(10) .0322(8) -.0340(8) .0047(7) -.0042(7)
C24 .0325(8) .1091(16) .0301(8) -.0209(9) -.0041(6) .0028(9)
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
O2 C19 . 1.4234(14) ?
O1 C1 . 1.2290(14) ?
C3 C2 . 1.5296(16) ?
C3 C4 . 1.5485(15) ?
C19 C20 . 1.5421(16) ?
C19 C2 . 1.5468(15) ?
C4 C5 . 1.5180(16) ?
C4 C7 . 1.5403(16) ?
C4 C13 . 1.5439(16) ?
C27 C28 . 1.3893(16) ?
C27 C32 . 1.3898(17) ?
C27 C20 . 1.5289(15) ?
C1 C6 . 1.4655(15) ?
C1 C2 . 1.5179(16) ?
C6 C5 . 1.3327(16) ?
C13 C14 . 1.3907(17) ?
C13 C18 . 1.3975(17) ?
C20 C21 . 1.5236(16) ?
C21 C26 . 1.3911(18) ?
C21 C22 . 1.3994(18) ?
C18 C17 . 1.3839(17) ?
C7 C8 . 1.3876(18) ?
C7 C12 . 1.3896(17) ?
C28 C29 . 1.3930(18) ?
C14 C15 . 1.3864(17) ?
C15 C16 . 1.3806(18) ?
C16 C17 . 1.3860(18) ?
C22 C23 . 1.3904(19) ?
C12 C11 . 1.3854(19) ?
C32 C31 . 1.3894(18) ?
C23 C24 . 1.380(2) ?
C29 C30 . 1.376(2) ?
C26 C25 . 1.393(2) ?
C8 C9 . 1.386(2) ?
C30 C31 . 1.3820(19) ?
C25 C24 . 1.376(2) ?
C9 C10 . 1.380(2) ?
C11 C10 . 1.376(2) ?