#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001544.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_2001544
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 1373
_journal_page_last 1376
loop_
_publ_author_name
'Puliti, R.'
'Fontana, A.'
'Cimino, G.'
'Mattia, C.A.'
'Mazzarella, L.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C21 H32 O6'
_chemical_formula_weight 380.49
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_cell_length_a 7.9122(8)
_cell_length_b 13.788(2)
_cell_length_c 19.150(4)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 2089.2(9)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 24
_cell_measurement_theta_min 20
_cell_measurement_theta_max 24
_cell_measurement_temperature 293
_exptl_crystal_description 'Prism'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.44
_exptl_crystal_size_mid 0.07
_exptl_crystal_size_min 0.05
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.21
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.679
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.54056
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w-2\q'
_diffrn_reflns_number 2445
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 74
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 23
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 240
_diffrn_standards_decay_% 3
_reflns_number_total 2419
_reflns_number_observed 1555
_reflns_observed_criterion I>=2.5\s(I)
_refine_ls_structure_factor_coef 'F'
_refine_ls_R_factor_obs 0.050
_refine_ls_wR_factor_obs 0.049
_refine_ls_goodness_of_fit_obs 0.22
_refine_ls_number_reflns 1555
_refine_ls_number_parameters 245
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme
; 1/[\s^2^(F~o~) + (0.03F~o~)^2^ + 3] (Killean & Lawrence, 1969)
;
_refine_ls_shift/esd_max 0.01
_refine_diff_density_max 0.28
_refine_diff_density_min -0.22
_refine_ls_extinction_method 'Stout & Jensen (1968)'
_refine_ls_extinction_coef 9.3E-7(5)
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .1587(8) .2347(4) .3084(3)
C2 -.0121(7) .2721(4) .3314(3)
C3 -.0865(7) .3404(4) .2767(3)
C4 .0292(6) .4243(4) .2569(2)
C5 .2082(7) .3866(4) .2413(2)
O6 .4996(5) .4932(3) .3113(2)
O7 .7300(4) .5455(3) .4394(2)
C8 .4365(6) .4586(3) .3623(2)
C9 .3441(6) .3607(3) .3645(2)
C10 .2909(7) .3152(3) .2932(2)
C11 .4639(7) .2961(3) .4085(2)
C12 .4723(7) .3330(3) .4837(2)
C13 .5286(6) .4389(3) .4884(2)
C14 .4475(6) .5062(3) .4337(2)
C15 .5690(7) .5898(4) .4328(2)
C16 .7139(6) .4571(4) .4764(2)
C17 -.0385(8) .4716(4) .1898(3)
C18 .0282(7) .5040(4) .3138(3)
C19 .4444(7) .2701(4) .2560(3)
O20 .5370(6) .6469(2) .4947(2)
C21 .5728(8) .7410(4) .4926(3)
O22 .6210(10)
.7792(3) .4417(2)
C23 .5559(9) .7873(4) .5624(3)
O24 .7952(4) .4675(3) .5433(2)
C25 .9674(6) .4601(4) .5443(2)
O26 1.0466(5) .4367(3) .4948(2)
C27 1.0349(8) .4873(4) .6141(3)
H1 .1423 .1950 .2638
H2 .2053 .1909 .3467
H3 .0012 .3085 .3774
H4 -.0919 .2147 .3384
H5 -.1964 .3684 .2959
H6 -.1118 .3011 .2327
H7 .2855 .4456 .2380
H8 .2036 .3526 .1940
H9 .2268 .3686 .3858
H10 .5821 .2978 .3871
H11 .4200 .2265 .4082
H12 .3551 .3267 .5056
H13 .5559 .2911 .5109
H14 .4924 .4533 .5385
H15 .3259 .5248 .4453
H16 .5596 .6326 .3895
H17 .7673 .4014 .4490
H18 -.0430 .4212 .1509
H19 -.1570 .4980 .1987
H20 .0393 .5271 .1754
H21 -.0908 .5317 .3186
H22 .0650 .4748 .3604
H23 .1096 .5580 .3001
H24 .4977 .2186 .2873
H25 .4060 .2388 .2104
H26 .5310 .3228 .2454
H27 .4491 .7624 .5863
H28 .6586 .7706 .5922
H29 .5482 .8607 .5566
H30 .9607 .4580 .6521
H31 1.1552 .4618 .6192
H32 1.0353 .5611 .6189