#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000577.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_2000577
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1906
_journal_page_last  1908
_publ_section_title
; ?
;
loop_
_publ_author_name
 'Parvez, M.'
 'Lin, M.-T.'
 'DeShong, P.'
_chemical_formula_sum  'C20 H28 O5'
_chemical_formula_weight  348.44
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  11.157(2)
_cell_length_b  11.873(4)
_cell_length_c  7.7030(10)
_cell_angle_alpha  94.54(2)
_cell_angle_beta  106.08(2)
_cell_angle_gamma  72.84(2)
_cell_volume  937.0(10)
_cell_formula_units_Z  2
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  10
_cell_measurement_theta_max  15
_cell_measurement_temperature  293.0(10)
_exptl_crystal_description  'Prism'
_exptl_crystal_colour  'Colourless'
_exptl_crystal_size_max  0.45
_exptl_crystal_size_mid  0.37
_exptl_crystal_size_min  0.25
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.235
_exptl_crystal_density_meas  ?
_exptl_absorpt_coefficient_mu  0.082
_exptl_absorpt_correction_type  'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_radiation_type  'Mo K\a'
_diffrn_radiation_wavelength  0.71069
_diffrn_measurement_device  'Enraf-Nonius CAD4'
_diffrn_measurement_method  '\w/2\q scans'
_diffrn_reflns_number  3662
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_theta_max  25
_diffrn_reflns_limit_h_min  -13
_diffrn_reflns_limit_h_max  13
_diffrn_reflns_limit_k_min  -14
_diffrn_reflns_limit_k_max  14
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  9
_diffrn_standards_number  3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%  none
_reflns_number_total  3290
_reflns_number_observed  1670
_reflns_observed_criterion  I>3\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.0628
_refine_ls_wR_factor_obs  0.0708
_refine_ls_goodness_of_fit_obs  ?
_refine_ls_number_reflns  1670
_refine_ls_number_parameters  223
_refine_ls_hydrogen_treatment  'refU'
_refine_ls_weighting_scheme  '1/[\s^2^(F~o~)+0.0015(F~o~)^2^]'
_refine_ls_shift/esd_max  <0.02
_refine_diff_density_max  0.53
_refine_diff_density_min  -0.26
_refine_ls_extinction_coef  ?
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O(1) .0985(3) .6161(2) .5291(3) .052(2)
 O(2) .1992(4) .4299(3) .5413(4) .075(2)
 O(3) .1915(3) .6232(2) 1.0858(3) .049(2)
 O(4) .1974(4) .4397(3) 1.1720(4) .085(2)
 O(5) .2159(3) .8781(3) .5978(4) .071(2)
 C(1) .1528(5) .5164(4) .6221(6) .053(3)
 C(2) .1547(4) .5123(4) .8173(5) .050(3)
 C(3) .1065(4) .6319(3) .9056(5) .043(3)
 C(4) .1127(4) .7334(3) .8063(5) .042(2)
 C(5) .0358(4) .7259(3) .6106(5) .041(2)
 C(6) .2923(6) .4600(4) .9426(6) .064(3)
 C(7) .2684(5) .5052(4) 1.1244(6) .054(3)
 C(8) .0175(4) .8228(4) .4788(5) .043(3)
 C(9) .1420(4) .8312(4) .4450(6) .053(3)
 C(10) .3424(5) .8690(6) .5823(7) .085(4)
 C(11) .3438(4) .9358(5) .4284(6) .057(3)
 C(12) .3627(6) .8831(6) .2709(8) .093(5)
 C(13) .3643(8) .9383(10) .1282(9) .131(7)
 C(14) .3444(7) 1.0524(10) .1373(12) .113(7)
 C(15) .3233(6) 1.1180(6) .2845(15) .106(6)
 C(16) .3244(5) 1.0560(6) .4363(9) .087(4)
 C(17) .0576(4) .8520(4) .8912(5) .053(3)
 C(18) .3590(7) .3352(6) .9319(8) .103(5)
 C(19) .3867(6) .5088(5) 1.2757(7) .080(4)
 C(20) -.0740(5) .8041(4) .2954(5) .058(3)
 H(O41) .2084 .4420 1.2986 ?
 H(21) .0975 .4653 .8086 ?
 H(31) .0176 .6473 .9039 ?
 H(41) .2004 .7287 .8130 ?
 H(51) -.0480 .7323 .6244 ?
 H(61) .3568 .4842 .9091 ?
 H(81) -.0180 .8943 .5349 ?
 H(91) .1210 .8811 .3439 ?
 H(92) .1920 .7548 .4206 ?
 H(101) .3888 .8979 .6907 ?
 H(102) .3850 .7882 .5679 ?
 H(121) .3757 .8003 .2621 ?
 H(131) .3794 .8960 .0228 ?
 H(141) .3448 1.0919 .0349 ?
 H(151) .3086 1.2011 .2861 ?
 H(161) .3116 1.0977 .5432 ?
 H(171) .0628 .9142 .8259 ?
 H(172) .1066 .8536 1.0134 ?
 H(173) -.0308 .8615 .8871 ?
 H(181) .3685 .3171 .8132 ?
 H(182) .3095 .2896 .9595 ?
 H(183) .4425 .3174 1.0159 ?
 H(191) .4409 .4307 1.3054 ?
 H(192) .3600 .5448 1.3787 ?
 H(193) .4336 .5530 1.2384 ?
 H(201) -.1530 .7985 .3131 ?
 H(202) -.0334 .7334 .2421 ?
 H(203) -.0920 .8688 .2179 ?