#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003589.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_2003589
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	1195
_journal_page_last    	1198
_publ_section_title    	
;
Crystal Studies of Avarol Derivatives. 5'-Acetylavarol from Dysidea avara
;
_chemical_formula_sum    	'C23 H32 O3'
_chemical_formula_weight    	356.51
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	7.256(1)
_cell_length_b    	9.3991(9)
_cell_length_c    	30.265(3)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2064.0(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.147
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.54056
_cell_measurement_reflns_used    	24
_cell_measurement_theta_min    	20
_cell_measurement_theta_max    	27
_exptl_absorpt_coefficient_mu    	0.549
_cell_measurement_temperature    	293
_exptl_crystal_description    	'Prism'
_exptl_crystal_size_max    	0.38
_exptl_crystal_size_mid    	0.10
_exptl_crystal_size_min    	0.07
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colourless'
_chemical_compound_source    	
;
;
_diffrn_measurement_device    	'Enraf-Nonius CAD4F'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2273
_reflns_number_total    	2273
_reflns_number_observed    	1704
_reflns_observed_criterion    	I>=2.5\s(I)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	70
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	8
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	11
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	36
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	240
_diffrn_standards_decay_%    	4
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0441
_refine_ls_wR_factor_obs    	0.0438
_refine_ls_goodness_of_fit_obs    	0.88
_refine_ls_number_reflns    	1704
_refine_ls_number_parameters    	236
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F~o~) + (0.01F~o~)^2^ + 0.2]'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.15
_refine_diff_density_min    	-0.13
_refine_ls_extinction_method    	'Stout & Jensen (1968)'
_refine_ls_extinction_coef    	1.11E-6(7)
_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
    O1 -.2007(4) .0832(3) .31270(8) 6.60(7)
    O2 .4705(4) .1169(3) .22719(7) 5.87(6)
    O3 .3956(5) .3375(3) .2045(1) 9.58(9)
    C1 -.0624(5) .0077(4) .4098(1) 4.40(7)
    C2 -.0771(6) -.1520(4) .4006(1) 5.62(9)
    C3 .0734(6) -.2323(4) .4226(1) 5.06(8)
    C4 .2201(5) -.1777(4) .4415(1) 4.57(8)
    C5 .2531(5) -.0160(3) .44346(9) 3.80(7)
    C6 .4587(5) .0181(4) .4360(1) 4.67(8)
    C7 .4896(5) .1771(4) .4303(1) 5.03(8)
    C8 .3850(5) .2359(3) .3909(1) 4.21(7)
    C9 .1723(4) .2134(3) .3958(1) 3.83(7)
    C10 .1412(4) .0515(3) .40504(9) 3.43(6)
    C11 .0722(5) .2564(3) .3521(1) 4.39(7)
    C12 .0902(5) .3110(4) .4317(1) 4.99(8)
    C13 .4435(6) .3910(4) .3829(1) 6.3(1)
    C14 .1982(6) .0325(4) .4907(1) 5.09(9)
    C15 .3602(7) -.2719(4) .4635(2) 7.4(1)
    C1' .1054(5) .1705(4) .3107(1) 4.27(7)
    C2' -.0310(6) .0833(4) .2926(1) 5.19(8)
    C3' .0007(7) .0038(5) .2549(1) 6.12(9)
    C4' .1680(6) .0133(4) .2328(1) 6.0(1)
    C5' .2981(6) .1057(4) .2494(1) 5.33(9)
    C6' .2706(5) .1824(4) .2873(1) 4.62(8)
    C7' .5010(6) .2413(4) .2054(1) 6.0(1)
    C8' .6866(7) .2424(5) .1840(1) 7.5(1)
    H01 -0.2722 0.0043 0.3015 6.60
    H1 -0.1070 0.0289 0.4411 4.40
    H2 -0.1409 0.0627 0.3877 4.40
    H3 -0.0694 -0.1684 0.3673 5.62
    H4 -0.2007 -0.1880 0.4121 5.62
    H5 0.0616 -0.3404 0.4230 5.06
    H6 0.5029 -0.0333 0.4083 4.67
    H7 0.5325 -0.0164 0.4626 4.67
    H8 0.6269 0.1952 0.4257 5.03
    H9 0.4462 0.2282 0.4581 5.03
    H10 0.4187 0.1803 0.3631 4.21
    H11 0.1936 0.0103 0.3765 3.43
    H12 0.1100 0.3586 0.3453 4.39
    H13 -0.0658 0.2527 0.3584 4.39
    H14 0.0845 0.4129 0.4201 4.99
    H15 0.1711 0.3074 0.4592 4.99
    H16 -0.0395 0.2772 0.4394 4.99
    H17 0.3795 0.4287 0.3552 6.30
    H18 0.4071 0.4517 0.4094 6.30
    H19 0.5828 0.3955 0.3786 6.30
    H20 0.2624 -0.0305 0.5135 5.09
    H21 0.0589 0.0241 0.4945 5.09
    H22 0.2371 0.1356 0.4953 5.09
    H23 0.3850 -0.2358 0.4947 7.39
    H24 0.3109 -0.3734 0.4649 7.39
    H25 0.4795 -0.2704 0.4457 7.39
    H1' -0.0976 -0.0610 0.2434 6.12
    H2' 0.1932 -0.0448 0.2058 6.01
    H3' 0.3695 0.2474 0.2983 4.62
    H4' 0.6734 0.2189 0.1513 7.47
    H5' 0.7444 0.3408 0.1874 7.47
    H6' 0.7690 0.1684 0.1988 7.47