#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003304.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_2003304
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	747
_journal_page_last    	751
_publ_section_title    	
;
3-O-Benzoyl-4,6:4',6'-di-O-benzylidene-2,2'-dideoxy-\a,\a-ribotrehalose
footnote{Crystal structures of trehalose derivatives, Part 8. For Part 7,
see Lee & Linden (1994).}
;
_chemical_formula_moiety    	'C33 H34 O10'
_chemical_formula_sum    	'C33 H34 O10'
_chemical_formula_weight    	590.63
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,1/2+y,-z'
_symmetry_space_group_name_H-M    	'P 21'
_cell_length_a    	9.604(6)
_cell_length_b    	9.994(4)
_cell_length_c    	16.072(5)
_cell_angle_alpha    	90
_cell_angle_beta    	103.68(3)
_cell_angle_gamma    	90
_cell_volume    	1498.9(9)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.309
_exptl_crystal_density_meas    	'not measured'
_exptl_crystal_density_method    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	24
_cell_measurement_theta_min    	18.5
_cell_measurement_theta_max    	20.0
_exptl_absorpt_coefficient_mu    	0.0905
_cell_measurement_temperature    	173(1)
_exptl_crystal_description    	prism
_exptl_crystal_size_max    	0.43
_exptl_crystal_size_mid    	0.33
_exptl_crystal_size_min    	0.25
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	colourless
_chemical_compound_source    	
;
Crystals of (I) were grown by slow evaporation of an aqueous acetone solution
at room temperature.
;
_diffrn_measurement_device    	'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method    	'\w/2\q scans'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	4849
_reflns_number_total    	4601
_reflns_number_observed    	3393
_reflns_observed_criterion    	'I > 2\s(I)'
_diffrn_reflns_av_R_equivalents    	0.019
_diffrn_reflns_theta_max    	30
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	14
_diffrn_reflns_limit_l_min    	-21
_diffrn_reflns_limit_l_max    	21
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	'insignificant'
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0416
_refine_ls_wR_factor_obs    	0.0317
_refine_ls_wR_factor_all    	0.0347
_refine_ls_goodness_of_fit_obs    	1.577
_refine_ls_goodness_of_fit_all    	?
_refine_ls_number_reflns    	3393
_refine_ls_number_parameters    	523
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	'1/(\s^2^(F~o~)+(0.005F~o~)^2^)'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.20
_refine_diff_density_min    	-0.17
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    C C 'International Tables Vol.C (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.
    H H 'International Tables Vol.C (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.
    O O 'International Tables Vol.C (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.
_refine_ls_abs_structure_details    	?
_refine_ls_abs_structure_Flack    	?
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991)
;
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991)
;
;
PROCESS TEXSAN (Molecular Structure Corporation, 1989)
;
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O(1) 1 0.1509(2) 0.25760 -0.0363(1) 0.0284(6)
    O(3) 1 -0.1009(2) 0.1380(3) -0.1512(1) 0.0308(6)
    O(4) 1 -0.2426(2) 0.3405(3) -0.2511(1) 0.0278(6)
    O(5) 1 0.0241(2) 0.4597(3) -0.0650(1) 0.0306(6)
    O(6) 1 -0.1187(2) 0.5225(3) -0.2920(1) 0.0318(6)
    O(8) 1 -0.3136(2) 0.0549(3) -0.2265(1) 0.0428(7)
    O(23) 1 0.3047(2) 0.0127(3) -0.0148(1) 0.0354(7)
    O(24) 1 0.5453(2) 0.0425(3) 0.1289(1) 0.0302(6)
    O(25) 1 0.3549(2) 0.3540(3) 0.0543(1) 0.0309(6)
    O(26) 1 0.5290(2) 0.1724(3) 0.2470(1) 0.0362(7)
    C(1) 1 0.0467(3) 0.3426(3) -0.0128(2) 0.0304(9)
    C(2) 1 -0.0897(3) 0.2620(4) -0.0200(2) 0.0298(9)
    C(3) 1 -0.1748(3) 0.2372(3) -0.1115(2) 0.0287(8)
    C(4) 1 -0.1837(3) 0.3666(3) -0.1624(2) 0.0263(8)
    C(5) 1 -0.0367(3) 0.4291(3) -0.1532(2) 0.0267(8)
    C(6) 1 -0.0544(3) 0.5571(3) -0.2050(2) 0.0312(9)
    C(7) 1 -0.2540(3) 0.4601(3) -0.3001(2) 0.0291(9)
    C(8) 1 -0.1847(3) 0.0610(3) -0.2130(2) 0.0337(9)
    C(9) 1 -0.0971(3) -0.0146(3) -0.2619(2) 0.0337(9)
    C(10) 1 0.0492(3) 0.0072(4) -0.2513(2) 0.053(1)
    C(11) 1 0.1245(4) -0.0617(5) -0.3018(3) 0.066(2)
    C(12) 1 0.0537(5) -0.1516(5) -0.3622(2) 0.063(2)
    C(13) 1 -0.0894(5) -0.1752(4) -0.3721(2) 0.064(2)
    C(14) 1 -0.1647(4) -0.1066(4) -0.3228(2) 0.050(1)
    C(15) 1 -0.3117(3) 0.4243(3) -0.3929(2) 0.0318(9)
    C(16) 1 -0.2721(3) 0.3062(4) -0.4259(2) 0.042(1)
    C(17) 1 -0.3246(4) 0.2757(5) -0.5119(2) 0.054(1)
    C(18) 1 -0.4153(4) 0.3629(5) -0.5639(2) 0.058(1)
    C(19) 1 -0.4556(4) 0.4811(5) -0.5316(2) 0.058(1)
    C(20) 1 -0.4036(3) 0.5111(4) -0.4453(2) 0.045(1)
    C(21) 1 0.2871(3) 0.3197(3) -0.0316(2) 0.0295(9)
    C(22) 1 0.3744(3) 0.2243(4) -0.0720(2) 0.033(1)
    C(23) 1 0.4218(3) 0.1000(4) -0.0176(2) 0.0303(9)
    C(24) 1 0.4964(3) 0.1504(4) 0.0709(2) 0.0266(8)
    C(25) 1 0.3987(3) 0.2389(3) 0.1074(2) 0.0267(8)
    C(26) 1 0.4788(4) 0.2877(4) 0.1951(2) 0.038(1)
    C(27) 1 0.6201(3) 0.0910(3) 0.2110(2) 0.0302(9)
    C(28) 1 0.6700(3) -0.0253(4) 0.2692(2) 0.0307(9)
    C(29) 1 0.5860(3) -0.1377(4) 0.2667(2) 0.0331(9)
    C(30) 1 0.6302(4) -0.2433(4) 0.3222(2) 0.045(1)
    C(31) 1 0.7609(4) -0.2362(4) 0.3808(2) 0.057(1)
    C(32) 1 0.8464(4) -0.1242(5) 0.3836(2) 0.058(1)
    C(33) 1 0.8009(3) -0.0190(4) 0.3285(2) 0.044(1)
    H(1) 1 0.086(2) 0.379(3) 0.050(1) 0.027(7)
    H(3) 1 -0.274(2) 0.204(2) -0.112(1) 0.017(6)
    H(4) 1 -0.247(2) 0.426(2) -0.140(1) 0.016(6)
    H(5) 1 0.023(2) 0.364(2) -0.177(1) 0.008(5)
    H(7) 1 -0.322(2) 0.523(2) -0.281(1) 0.016(6)
    H(10) 1 0.093(3) 0.071(4) -0.205(2) 0.06(1)
    H(11) 1 0.234(4) -0.040(4) -0.292(2) 0.10(1)
    H(12) 1 0.109(4) -0.200(4) -0.399(2) 0.08(1)
    H(13) 1 -0.138(3) -0.243(4) -0.415(2) 0.07(1)
    H(14) 1 -0.263(3) -0.114(3) -0.331(2) 0.06(1)
    H(16) 1 -0.213(3) 0.250(3) -0.391(2) 0.043(9)
    H(17) 1 -0.299(3) 0.193(3) -0.535(2) 0.05(1)
    H(18) 1 -0.448(3) 0.339(4) -0.625(2) 0.07(1)
    H(19) 1 -0.517(4) 0.553(4) -0.569(2) 0.08(1)
    H(20) 1 -0.432(3) 0.590(3) -0.424(2) 0.045(9)
    H(21) 1 -0.065(2) 0.180(3) 0.014(1) 0.024(7)
    H(22) 1 -0.149(2) 0.313(3) 0.009(2) 0.028(7)
    H(23) 1 0.490(3) 0.050(3) -0.041(1) 0.027(7)
    H(24) 1 0.578(2) 0.206(2) 0.065(1) 0.016(6)
    H(25) 1 0.318(2) 0.187(2) 0.111(1) 0.014(6)
    H(27) 1 0.701(2) 0.147(3) 0.202(1) 0.023(6)
    H(29) 1 0.492(3) -0.136(3) 0.226(2) 0.039(8)
    H(30) 1 0.568(3) -0.322(4) 0.320(2) 0.06(1)
    H(31) 1 0.787(3) -0.311(3) 0.420(2) 0.053(9)
    H(32) 1 0.935(3) -0.120(4) 0.422(2) 0.058(9)
    H(33) 1 0.851(3) 0.056(3) 0.326(2) 0.034(8)
    H(61) 1 -0.116(3) 0.620(3) -0.182(2) 0.026(7)
    H(62) 1 0.041(3) 0.601(3) -0.205(2) 0.030(7)
    H(211) 1 0.274(2) 0.402(3) -0.061(1) 0.018(6)
    H(221) 1 0.457(3) 0.271(3) -0.080(2) 0.037(8)
    H(222) 1 0.320(2) 0.198(3) -0.126(1) 0.020(6)
    H(231) 1 0.229(3) 0.065(4) -0.021(2) 0.08(1)
    H(261) 1 0.414(3) 0.332(3) 0.224(2) 0.037(8)
    H(262) 1 0.561(3) 0.345(3) 0.187(2) 0.049(9)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    O(1) 0.0273(9) 0.0024(8) 0.0028(8) 0.0244(9) -0.0002(8) 0.031(1)
    O(3) 0.030(1) 0.0016(8) 0.0038(8) 0.026(1) -0.0006(8) 0.035(1)
    O(4) 0.0297(9) -0.0011(8) 0.0020(7) 0.0245(9) 0.0004(8) 0.0270(9)
    O(5) 0.038(1) 0.0035(8) -0.0013(8) 0.0211(9) 0.0003(8) 0.0284(9)
    O(6) 0.034(1) -0.0049(9) 0.0032(8) 0.032(1) 0.0020(8) 0.0277(9)
    O(8) 0.033(1) -0.010(1) 0.0063(9) 0.034(1) -0.001(1) 0.059(1)
    O(23) 0.041(1) -0.003(1) 0.0044(9) 0.028(1) -0.0012(9) 0.034(1)
    O(24) 0.036(1) 0.0084(9) 0.0061(8) 0.029(1) 0.0014(8) 0.0250(9)
    O(25) 0.034(1) 0.0006(9) -0.0011(8) 0.0232(9) 0.0031(8) 0.031(1)
    O(26) 0.041(1) 0.016(1) 0.0018(8) 0.038(1) -0.0008(9) 0.026(1)
    C(1) 0.037(2) 0.005(1) 0.002(1) 0.025(1) 0.000(1) 0.026(1)
    C(2) 0.033(1) 0.007(1) 0.009(1) 0.028(1) 0.006(1) 0.029(1)
    C(3) 0.029(1) 0.003(1) 0.008(1) 0.023(1) 0.004(1) 0.034(1)
    C(4) 0.029(1) 0.003(1) 0.004(1) 0.023(1) 0.002(1) 0.026(1)
    C(5) 0.029(1) 0.003(1) 0.003(1) 0.021(1) -0.001(1) 0.028(1)
    C(6) 0.037(2) -0.004(1) 0.004(1) 0.025(1) 0.002(1) 0.030(1)
    C(7) 0.030(1) 0.003(1) 0.005(1) 0.027(1) 0.001(1) 0.030(1)
    C(8) 0.039(2) -0.005(1) 0.004(1) 0.022(1) 0.006(1) 0.037(1)
    C(9) 0.041(2) 0.002(1) 0.005(1) 0.024(1) 0.003(1) 0.035(1)
    C(10) 0.040(2) 0.009(2) 0.001(2) 0.053(2) -0.020(2) 0.061(2)
    C(11) 0.055(2) 0.017(2) 0.016(2) 0.070(3) -0.011(2) 0.072(3)
    C(12) 0.090(3) 0.012(2) 0.030(2) 0.046(2) -0.008(2) 0.058(2)
    C(13) 0.095(3) -0.019(2) 0.025(2) 0.050(2) -0.018(2) 0.052(2)
    C(14) 0.062(2) -0.016(2) 0.015(2) 0.047(2) -0.009(2) 0.042(2)
    C(15) 0.028(1) -0.007(1) 0.005(1) 0.038(2) 0.004(1) 0.028(1)
    C(16) 0.041(2) 0.000(2) 0.007(1) 0.048(2) -0.006(2) 0.037(2)
    C(17) 0.052(2) -0.012(2) 0.016(2) 0.065(3) -0.019(2) 0.047(2)
    C(18) 0.055(2) -0.022(2) 0.006(2) 0.090(3) -0.009(2) 0.028(2)
    C(19) 0.057(2) -0.004(2) -0.004(2) 0.075(3) 0.011(2) 0.035(2)
    C(20) 0.045(2) 0.003(2) -0.001(1) 0.050(2) 0.009(2) 0.036(2)
    C(21) 0.032(1) -0.001(1) 0.002(1) 0.023(1) 0.007(1) 0.031(1)
    C(22) 0.034(2) 0.000(1) 0.007(1) 0.039(2) 0.008(1) 0.025(1)
    C(23) 0.035(1) 0.005(1) 0.010(1) 0.030(1) 0.003(1) 0.027(1)
    C(24) 0.027(1) 0.000(1) 0.008(1) 0.027(1) 0.002(1) 0.027(1)
    C(25) 0.028(1) 0.001(1) 0.002(1) 0.024(1) 0.001(1) 0.025(1)
    C(26) 0.041(2) 0.012(1) -0.003(1) 0.031(2) -0.006(1) 0.035(2)
    C(27) 0.023(1) 0.004(1) 0.003(1) 0.035(2) 0.000(1) 0.031(1)
    C(28) 0.026(1) 0.008(1) 0.006(1) 0.039(2) 0.002(1) 0.027(1)
    C(29) 0.030(1) 0.007(1) 0.007(1) 0.040(2) -0.001(1) 0.029(1)
    C(30) 0.053(2) 0.001(2) 0.012(2) 0.043(2) 0.008(2) 0.041(2)
    C(31) 0.066(2) 0.008(2) 0.001(2) 0.055(2) 0.020(2) 0.043(2)
    C(32) 0.046(2) 0.003(2) -0.013(2) 0.070(3) 0.019(2) 0.047(2)
    C(33) 0.036(2) -0.003(2) 0.001(1) 0.051(2) 0.009(2) 0.041(2)