#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000719.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_2000719
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1543
_journal_page_last  1547
loop_
_publ_author_name
 'Rychlewska, U.'
 'Szczepanska, B.'
 'Serkerov, S.V.'
_chemical_formula_sum  'C20 H24 O5'
_chemical_formula_weight  344.41
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2y1'
_cell_length_a  7.8420(10)
_cell_length_b  13.840(2)
_cell_length_c  8.5360(10)
_cell_angle_alpha  90.0
_cell_angle_beta  100.040(10)
_cell_angle_gamma  90.0
_cell_volume  912.2(2)
_cell_formula_units_Z  2
_cell_measurement_reflns_used  15
_cell_measurement_theta_min  11.1
_cell_measurement_theta_max  16.2
_cell_measurement_temperature  292
_exptl_crystal_description  'Needle'
_exptl_crystal_colour  'Colourless'
_exptl_crystal_size_max  0.6
_exptl_crystal_size_mid  0.25
_exptl_crystal_size_min  0.2
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.253
_exptl_crystal_density_meas  1.25
_exptl_absorpt_coefficient_mu  0.69
_exptl_absorpt_correction_type  'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_radiation_type  'CuK\a'
_diffrn_radiation_wavelength  1.54178
_diffrn_measurement_device  'Syntex P21'
_diffrn_measurement_method  '\q/2\q'
_diffrn_reflns_number  2600
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_theta_max  58
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  9
_diffrn_reflns_limit_k_min  -16
_diffrn_reflns_limit_k_max  16
_diffrn_reflns_limit_l_min  -10
_diffrn_reflns_limit_l_max  10
_diffrn_standards_number  2
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  98
_diffrn_standards_decay_%   .0
_reflns_number_total  2471
_reflns_number_observed  2377
_reflns_observed_criterion  I>=1.96\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.039
_refine_ls_wR_factor_obs  0.053
_refine_ls_goodness_of_fit_obs  3.4
_refine_ls_number_reflns  2377
_refine_ls_number_parameters  236
_refine_ls_hydrogen_treatment  'refU'
_refine_ls_weighting_scheme  '1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_shift/esd_max  0.10
_refine_diff_density_max  0.24
_refine_diff_density_min  -0.27
_refine_ls_extinction_method  'F^*^~c~=F~c~(1-xF^2^~c~/sin\q)'
_refine_ls_extinction_coef  1.8(3)x10^-6^
_atom_type_scat_source  'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C(1) .1368(3) -.1900(2) -.2617(3) .00540(10)
 C(2) .0741(4) -.1203(3) -.3947(3) .00620(10)
 C(3) .0925(4) -.0152(2) -.3710(3) .00630(10)
 C(4) .1691(4) .0234(2) -.2136(3) .00560(10)
 C(5) .2644(3) -.0489(2) -.0966(3) .00510(10)
 C(6) .3161(4) -.0055(2) .0708(3) .00590(10)
 C(7) .3787(4) -.0767(3) .2059(3) .00640(10)
 C(8) .2817(5) -.1727(3) .1960(3) .00700(10)
 C(9) .2553(4) -.2144(2) .0270(3) .00660(10)
 C(10) .1589(4) -.1435(2) -.0971(3) .00530(10)
 C(11) .5709(4) -.0785(3) .2065(3) .00690(10)
 C(12) .6133(5) .0143(3) .1357(3) .00680(10)
 C(13) .6873(5) -.1461(3) .2510(4) .0095(2)
 C(14) -.0253(4) -.1218(3) -.0652(4) .00700(10)
 C(15) .1446(5) .1156(3) -.1853(4) .00800(10)
 C(16) .3017(4) -.2890(2) -.4058(3) .00510(10)
 C(17) .4807(3) -.3172(2) -.4232(3) .00520(10)
 C(18) .5110(4) -.3844(2) -.5264(3) .00660(10)
 C(19) .3859(5) -.4440(3) -.6374(5) .00910(10)
 C(20) .6274(4) -.2643(3) -.3202(4) .00740(10)
 O(1) .3037(2) -.2281(2) -.2843(2) .00540(10)
 O(2) .2086(2) -.0680(2) -.4560(2) .00690(10)
 O(6) .4651(3) .0584 .0688(2) .00670(10)
 O(12) .7539(3) .0497(2) .1322(3) .00920(10)
 O(16) .1679(3) -.3155(2) -.4882(2) .00700(10)