data_2001966
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 303
_journal_page_last 307
loop_
_publ_author_name
'Alex, G.'
'Srinivasan, S.'
'Bakthavatchalam, R.'
'Ramadas, S.R.'
'Varghese, B.'
_chemical_formula_moiety 'C18 H20 O3'
_chemical_formula_sum 'C18 H20 O3'
_chemical_formula_weight 284.37
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P bca'
_symmetry_space_group_name_Hall ?
_cell_length_a 12.036(3)
_cell_length_b 28.753(3)
_cell_length_c 8.451(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume 2924.96
_cell_formula_units_Z 8
_exptl_crystal_density_diffrn 1.296
_exptl_crystal_density_meas 1.28
_exptl_crystal_F_000 1216
_exptl_absorpt_coefficient_mu 0.081
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .8405(2) .43660(10)
   .1899(4) .059(2)
O(2) .9460(2) .27000(10)
   -.0485(3) .058(2)
O(3) 1.0014(4) .4547(2) .2935(6) .131(3)
C(1) .7340(3) .28270(10)
   .1976(5) .052(2)
C(2) .6513(3) .3072(2) .0916(5) .052(2)
C(3) .6414(3) .3500(2) .1470(5) .055(2)
C(4) .7158(3) .3548(2) .2893(5) .050(2)
C(4a) .8394(3) .35430(10)
.2366(4) .041(2)
C(5) .9185(3) .4187(2) -.1593(5) .056(3)
C(6) 1.0368(3) .4009(2) -.1389(6) .063(2)
C(7) 1.0430(3) .3590(2) -.1999(5) .062(2)
C(8) .9301(3) .3468(2) -.2616(4) .056(2)
C(8a) .8537(3) .33960(10)
-.1134(4) .040(2)
C(9) .8896(3) .30220(10)
   -.0018(4) .039(2)
C(9a) .8531(3) .30450(10)
.1673(4) .041(2)
C(10) .8814(3) .39240(10)
.1291(4) .040(2)
C(10a) .8448(3) .38960(10)
 -.0439(4) .043(2)
C(11) .7081(3) .3057(2) .3572(5) .059(2)
C(12) .8898(4) .3946(2) -.3163(5) .066(2)
C(13) .9057(4) .4630(2) .2791(5) .062(2)
C(14) .8457(5) .5019(2) .3556(8) .085(3)
H(1) .738(3) .248(2) .189(4) .071(11)
H(2) .618(3) .2900(10)
 -.006(5) .068(11)
H(3) .602(3) .3770(10)
 .106(4) .056(9)
H(4) .696(2) .3780(10)
 .353(4) .037(7)
H(4a) .886(3) .3570(10)
  .332(4) .052(9)
H(5) .905(4) .455(2) -.142(6) .108(14)
H(6) 1.092(4) .418(2) -.087(5) .071(12)
H(7) 1.105(3) .3380(10)
  -.187(5) .065(11)
H(8) .929(3) .3210(10)
 -.342(4) .048(9)
H(8a) .780(2) .3280(10)
  -.153(4) .032(7)
H(9a) .910(3) .2860(10)
  .224(4) .037(7)
H(10) .960(3) .3920(10)
  .141(4) .023(7)
H(10a) .769(3) .4010(10)
   -.054(5) .063(10)
H(11.1) .631(3) .2980(10)
.402(5) .068(11)
H(11.2) .762(4) .294(2) .457(6) .132(16)
H(12.1) .933(4) .407(2) -.412(5) .096(14)
H(12.2) .820(4) .397(2) -.339(6) .086(13)
H(14.1) .904(4) .522(2) .426(8) .15(3)
H(14.2) .782(4) .488(2) .431(6) .24(7)
H(14.3) .810(4) .524(2) .266(5) .11(2)