#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006957.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_2006957
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  109
_journal_page_last  111
_publ_section_title
;
(Z)-3-Benzylidene-1-ethynyl-1-phenyl-1,3-dihydroisobenzofuran
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Thalji, Reema K.'
  'Ramos, Bethzaida'
  'Garcia, J. Gabriel'
  'Fronczek, Frank R.'
_chemical_formula_sum            'C23 H16 O'
_[local]_cod_chemical_formula_sum_orig 'C23 H16 O1'
_chemical_formula_weight  308.4
_symmetry_cell_setting  monoclinic
_cell_length_a  10.1300(10)
_cell_length_b  31.398(2)
_cell_length_c  10.7388(9)
_cell_angle_alpha  90
_cell_angle_beta  90.852(7)
_cell_angle_gamma  90
_cell_volume  3415.2(9)
_cell_formula_units_z  8
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.199
_refine_ls_R_factor_obs  .051
_refine_ls_wR_factor_obs  .044
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
  O1a  .75240(10)
  .11704(4)  .58680(10)
  .0624(4) Uani ?
  C1a  .7353(2)  .12789(6)  .7105(2)  .0554(6) Uani ?
  C2a  .6496(2)  .15749(6)  .7455(2)  .0603(6) Uani ?
  C3a  .5603(2)  .18349(6)  .6711(2)  .0580(6) Uani ?
  C4a  .5591(2)  .18510(7)  .5419(2)  .0699(7) Uani ?
  C5a  .4708(2)  .21022(7)  .4771(2)  .0795(8) Uani ?
  C6a  .3795(2)  .23440(7)  .5395(2)  .0821(8) Uani ?
  C7a  .3777(2)  .23323(7)  .6663(2)  .0855(8) Uani ?
  C8a  .4673(2)  .20844(7)  .7321(2)  .0761(7) Uani ?
  C9a  .8256(2)  .10204(6)  .7856(2)  .0582(6) Uani ?
  C10a  .8450(2)  .09971(7)  .9139(2)  .0701(7) Uani ?
  C11a  .9419(2)  .07243(7)  .9591(2)  .0822(7) Uani ?
  C12a 1.0171(2)  .04822(7)  .8801(2)  .0766(7) Uani ?
  C13a  .9975(2)  .05042(6)  .7536(2)  .0673(7) Uani ?
  C14a  .9011(2)  .07747(6)  .7073(2)  .0569(6) Uani ?
  C15a  .8597(2)  .08625(6)  .5741(2)  .0571(6) Uani ?
  C16a  .8046(2)  .04774(6)  .5146(2)  .0669(7) Uani ?
  C17a  .7624(2)  .01670(7)  .4700(2)  .0945(9) Uani ?
  C18a  .9688(2)  .10677(6)  .4993(2)  .0588(6) Uani ?
  C19a  .9913(2)  .14987(7)  .5088(2)  .0721(7) Uani ?
  C20a 1.0934(2)  .16870(8)  .4484(2)  .0879(8) Uani ?
  C21a 1.1757(2)  .14507(8)  .3767(2)  .0985(9) Uani ?
  C22a 1.1556(2)  .10219(9)  .3655(2)  .1060(10)
  Uani ?
  C23a 1.0513(2)  .08286(8)  .4267(2)  .0858(8) Uani ?
  O1b  .25350(10)
  .12160(4) 1.01680(10)
  .0614(4) Uani ?
  C1b  .2297(2)  .13249(6)  .8938(2)  .0547(6) Uani ?
  C2b  .1409(2)  .16176(6)  .8602(2)  .0582(6) Uani ?
  C3b  .0521(2)  .18686(6)  .9353(2)  .0548(6) Uani ?
  C4b  .0582(2)  .18898(7) 1.0639(2)  .0697(7) Uani ?
  C5b  -.0304(2)  .21338(7) 1.1294(2)  .0811(8) Uani ?
  C6b  -.1271(2)  .23633(7) 1.0684(2)  .0772(7) Uani ?
  C7b  -.1360(2)  .23416(7)  .9416(2)  .0798(8) Uani ?
  C8b  -.0477(2)  .20994(6)  .8756(2)  .0696(7) Uani ?
  C9b  .3157(2)  .10685(6)  .8162(2)  .0536(6) Uani ?
  C10b  .3297(2)  .10529(6)  .6884(2)  .0622(6) Uani ?
  C11b  .4203(2)  .07722(7)  .6397(2)  .0699(7) Uani ?
  C12b  .4949(2)  .05094(7)  .7171(2)  .0725(7) Uani ?
  C13b  .4808(2)  .05228(7)  .8441(2)  .0671(7) Uani ?
  C14b  .3912(2)  .08075(6)  .8924(2)  .0552(6) Uani ?
  C15b  .3577(2)  .08945(6) 1.0265(2)  .0561(6) Uani ?
  C16b  .3017(2)  .05127(6) 1.0872(2)  .0610(6) Uani ?
  C17b  .2583(2)  .02088(7) 1.1341(2)  .0786(7) Uani ?
  C18b  .4731(2)  .10798(6) 1.1011(2)  .0596(6) Uani ?
  C19b  .4974(2)  .15113(7) 1.0985(2)  .0755(7) Uani ?
  C20b  .6050(2)  .16786(8) 1.1603(2)  .0981(9) Uani ?
  C21b  .6895(2)  .14250(9) 1.2247(2)  .1070(10)
  Uani ?
  C22b  .6688(3)  .09955(9) 1.2279(2)  .1130(10)
  Uani ?
  C23b  .5590(2)  .08229(8) 1.1665(2)  .0937(8) Uani ?
  H2a  .6460(10)
  .1605(5)  .8320(10)
  .061(5) Uiso ?
  H8a  .468(2)  .2073(6)  .824(2)  .094(6) Uiso ?
  H7a  .316(2)  .2491(6)  .717(2)  .113(7) Uiso ?
  H6a  .320(2)  .2509(6)  .493(2)  .105(7) Uiso ?
  H5a  .469(2)  .2103(6)  .384(2)  .101(7) Uiso ?
  H4a  .620(2)  .1676(5)  .495(2)  .085(6) Uiso ?
  H10a  .790(2)  .1173(5)  .967(2)  .082(6) Uiso ?
  H11a  .958(2)  .0715(6) 1.046(2)  .098(7) Uiso ?
  H12a 1.088(2)  .0280(6)  .915(2)  .108(7) Uiso ?
  H13a 1.0420(10)
  .0334(5)  .6960(10)
  .068(5) Uiso ?
  H23a 1.033(2)  .0518(6)  .419(2)  .125(8) Uiso ?
  H17a  .725(2)  -.0067(8)  .436(2)  .180(10)
  Uiso ?
  H22a 1.214(2)  .0826(7)  .323(2)  .142(9) Uiso ?
  H21a 1.249(2)  .1573(7)  .331(2)  .140(8) Uiso ?
  H20a 1.110(2)  .1992(6)  .456(2)  .115(7) Uiso ?
  H19a  .932(2)  .1668(6)  .560(2)  .103(7) Uiso ?
  H2b  .1340(10)
  .1656(5)  .7720(10)
  .062(5) Uiso ?
  H4b  .122(2)  .1721(5) 1.110(2)  .091(6) Uiso ?
  H5b  -.028(2)  .2139(6) 1.220(2)  .107(7) Uiso ?
  H6b  -.192(2)  .2527(6) 1.115(2)  .100(7) Uiso ?
  H7b  -.198(2)  .2477(6)  .895(2)  .113(7) Uiso ?
  H8b  -.051(2)  .2084(5)  .7850(10)
  .075(6) Uiso ?
  H10b  .279(2)  .1233(5)  .6320(10)
  .071(5) Uiso ?
  H11b  .433(2)  .0754(5)  .5510(10)
  .076(6) Uiso ?
  H12b  .556(2)  .0317(6)  .679(2)  .093(6) Uiso ?
  H13b  .532(2)  .0341(6)  .901(2)  .086(6) Uiso ?
  H17b  .227(2)  -.0036(7) 1.179(2)  .151(9) Uiso ?
  H19b  .438(2)  .1683(6) 1.050(2)  .111(7) Uiso ?
  H20b  .619(2)  .1975(6) 1.152(2)  .124(8) Uiso ?
  H21b  .764(2)  .1530(7) 1.268(2)  .157(9) Uiso ?
  H22b  .726(2)  .0784(8) 1.268(2)  .170(10) Uiso ?
  H23b  .546(2)  .0515(7) 1.169(2)  .127(8) Uiso ?
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
  O1a  .0664(8)  .0663(8)  .0543(8)  .0107(7)  -.0013(7)  -.0037(7)
  C1a  .0640(10)
  .0550(10)
  .0470(10)
  -.0090(10)
  .0040(10)
  -.0050(10)
  C2a  .0720(10)
  .0560(10)
  .0530(10)
  -.0060(10)
  .0050(10)
  -.0040(10)
  C3a  .0630(10)
  .0460(10)
  .0650(10)
  -.0080(10)
  .0080(10)
  -.0040(10)
  C4a  .0740(10)
  .0660(10)
  .0710(10)
  .0060(10)
  .0050(10)
  .0010(10)
  C5a  .086(2)  .076(2)  .076(2)  .0050(10)
  .0010(10)
  .0030(10)
  C6a  .079(2)  .0630(10)
  .104(2)  .0060(10)
  -.0040(10)
  .0030(10)
  C7a  .089(2)  .0640(10)
  .105(2)  .0100(10)
  .0200(10)
  -.0060(10)
  C8a  .090(2)  .0590(10)
  .080(2)  .0030(10)
  .0110(10)
  -.0060(10)
  C9a  .0630(10)
  .0570(10)
  .0540(10)
  -.0130(10)
  -.0040(10)
  .0030(10)
  C10a  .0810(10)
  .0720(10)
  .0570(10)
  -.0170(10)
  -.0010(10)
  .0040(10)
  C11a  .095(2)  .088(2)  .0640(10)
  -.0280(10)
  -.0180(10)
  .0190(10)
  C12a  .0720(10)
  .0780(10)
  .0790(10)
  -.0150(10)
  -.0170(10)
  .0200(10)
  C13a  .0640(10)
  .0610(10)
  .0770(10)
  -.0060(10)
  -.0020(10)
  .0090(10)
  C14a  .0580(10)
  .0570(10)
  .0560(10)
  -.0090(10)
  -.0040(10)
  .0060(10)
  C15a  .0580(10)
  .0520(10)
  .0610(10)
  .0040(10) .0000(10)
  -.0020(10)
  C16a  .0710(10)
  .0580(10)
  .0720(10)
  -.0020(10)
  -.0040(10)
  -.0060(10)
  C17a  .090(2)  .073(2)  .120(2)  -.0100(10)
  -.003(2)  -.020(2)
  C18a  .0670(10)
  .0590(10)
  .0500(10)
  .0010(10)
  -.0030(10)
  .0020(10)
  C19a  .0770(10)
  .0630(10)
  .0770(10)
  -.0060(10)
  .0030(10)
  .0070(10)
  C20a  .091(2)  .082(2)  .091(2)  -.0170(10)
  -.0030(10)
  .0190(10)
  C21a  .093(2)  .133(2)  .070(2)  -.027(2)  .0080(10)
  .019(2)
  C22a  .101(2)  .128(2)  .089(2)  -.006(2)  .0310(10)
  -.022(2)
  C23a  .094(2)  .084(2)  .080(2)  -.0080(10)
  .0240(10)
  -.0170(10)
  O1b  .0680(8)  .0607(8)  .0554(8)  .0150(7)  -.0010(7)  .0054(7)
  C1b  .0630(10)
  .0510(10)
  .0500(10)
  -.0040(10)
  -.0020(10)
  .0040(10)
  C2b  .0700(10)
  .0520(10)
  .0520(10) .0000(10)
  -.0040(10)
  .0060(10)
  C3b  .0600(10)
  .0430(10)
  .0620(10)
  -.0010(10)
  -.0030(10)
  .0040(10)
  C4b  .0790(10)
  .0660(10)
  .0640(10)
  .0150(10)
  -.0050(10)
  -.0010(10)
  C5b  .096(2)  .078(2)  .0700(10)
  .0190(10)
  .0020(10)
  -.0050(10)
  C6b  .0750(10)
  .0620(10)
  .096(2)  .0080(10)
  .0060(10)
  -.0040(10)
  C7b  .0790(10)
  .0650(10)
  .095(2)  .0140(10)
  -.0120(10)
  .0010(10)
  C8b  .0830(10)
  .0570(10)
  .0680(10)
  .0090(10)
  -.0110(10)
  .0020(10)
  C9b  .0560(10)
  .0500(10)
  .0550(10)
  -.0070(10)
  .0010(10)
  -.0010(10)
  C10b  .0680(10)
  .0600(10)
  .0580(10)
  -.0110(10)
  -.0010(10)
  -.0010(10)
  C11b  .0740(10)
  .0740(10)
  .0620(10)
  -.0180(10)
  .0090(10)
  -.0150(10)
  C12b  .0670(10)
  .0710(10)
  .080(2)  -.0020(10)
  .0090(10)
  -.0150(10)
  C13b  .0630(10)
  .0630(10)
  .0750(10)
  .0040(10)
  .0010(10)
  -.0040(10)
  C14b  .0560(10)
  .0500(10)
  .0590(10)
  -.0060(10)
  .0020(10)
  -.0020(10)
  C15b  .0580(10)
  .0490(10)
  .0610(10)
  .0060(10) .0000(10)
  .0060(10)
  C16b  .0560(10)
  .0590(10)
  .0680(10)
  .0040(10)
  -.0010(10)
  .0070(10)
  C17b  .0670(10)
  .0700(10)
  .099(2)  -.0040(10)
  .0030(10)
  .0210(10)
  C18b  .0670(10)
  .0570(10)
  .0540(10)
  -.0040(10)
  -.0030(10)
  .0030(10)
  C19b  .0790(10)
  .0670(10)
  .080(2)  -.0100(10)
  .0000(10)
  -.0040(10)
  C20b  .101(2)  .091(2)  .103(2)  -.028(2)  .006(2)  -.020(2)
  C21b  .099(2)  .147(2)  .075(2)  -.039(2)  -.0080(10)
  -.014(2)
  C22b  .102(2)  .135(2)  .101(2)  -.022(2)  -.037(2)  .034(2)
  C23b  .089(2)  .089(2)  .102(2)  -.0130(10)
  -.0360(10)
  .0290(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O1a C1a 1.385(2) y
  O1a C15a 1.462(2) y
  C1a C2a 1.330(3) y
  C1a C9a 1.457(3) y
  C2a C3a 1.449(3) y
  C2a H2a  .940(10)
  ?
  C3a C4a 1.388(3) ?
  C3a C8a 1.396(3) ?
  C4a C5a 1.374(3) ?
  C4a H4a  .97(2) ?
  C5a C6a 1.378(3) ?
  C5a H5a 1.00(2) ?
  C6a C7a 1.363(4) ?
  C6a H6a  .93(2) ?
  C7a C8a 1.382(3) ?
  C7a H7a  .97(2) ?
  C8a H8a  .99(2) ?
  C9a C10a 1.391(3) ?
  C9a C14a 1.380(3) y
  C10a C11a 1.385(3) ?
  C10a H10a  .98(2) ?
  C11a C12a 1.377(3) ?
  C11a H11a  .95(2) ?
  C12a C13a 1.372(3) ?
  C12a H12a 1.03(2) ?
  C13a C14a 1.381(3) ?
  C13a H13a  .94(2) ?
  C14a C15a 1.511(3) y
  C15a C16a 1.473(3) y
  C15a C18a 1.520(3) y
  C16a C17a 1.164(3) y
  C17a H17a  .90(2) ?
  C18a C19a 1.376(3) ?
  C18a C23a 1.375(3) ?
  C19a C20a 1.363(3) ?
  C19a H19a  .98(2) ?
  C20a C21a 1.363(3) ?
  C20a H20a  .98(2) ?
  C21a C22a 1.366(4) ?
  C21a H21a  .98(2) ?
  C22a C23a 1.392(3) ?
  C22a H22a  .97(2) ?
  C23a H23a 1.00(2) ?
  O1b C1b 1.382(2) y
  O1b C15b 1.463(2) y
  C1b C2b 1.332(3) y
  C1b C9b 1.457(3) y
  C2b C3b 1.450(3) y
  C2b H2b  .950(10) ?
  C3b C4b 1.383(3) ?
  C3b C8b 1.393(3) ?
  C4b C5b 1.380(3) ?
  C4b H4b  .97(2) ?
  C5b C6b 1.375(3) ?
  C5b H5b  .97(2) ?
  C6b C7b 1.365(3) ?
  C6b H6b  .98(2) ?
  C7b C8b 1.378(3) ?
  C7b H7b  .91(2) ?
  C8b H8b  .97(2) ?
  C9b C10b 1.382(3) ?
  C9b C14b 1.381(3) y
  C10b C11b 1.381(3) ?
  C10b H10b  .97(2) ?
  C11b C12b 1.387(3) ?
  C11b H11b  .96(2) ?
  C12b C13b 1.374(3) ?
  C12b H12b  .96(2) ?
  C13b C14b 1.381(3) ?
  C13b H13b  .98(2) ?
  C14b C15b 1.509(3) y
  C15b C16b 1.482(3) y
  C15b C18b 1.523(3) y
  C16b C17b 1.168(3) y
  C17b H17b  .96(2) ?
  C18b C19b 1.377(3) ?
  C18b C23b 1.372(3) ?
  C19b C20b 1.373(3) ?
  C19b H19b  .96(2) ?
  C20b C21b 1.351(4) ?
  C20b H20b  .95(2) ?
  C21b C22b 1.365(4) ?
  C21b H21b  .94(2) ?
  C22b C23b 1.394(4) ?
  C22b H22b  .98(2) ?
  C23b H23b  .98(2) ?
_cod_database_code 2006957