#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003395.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_2003395
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	718
_journal_page_last    	721
_publ_section_title
;
(1R)-4,5-Benzocyclodeca-4-ene-2,6-diynyl
2,3,4,6-Tetra-O-acetyl-\b-D-glucopyranoside and
 4,5-Benzocyclodeca-4-ene-2,6-diyn-1-one
;
_chemical_formula_sum    	'C28 H30 O10'
_chemical_formula_weight    	526.538
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    	31.10(1)
_cell_length_b    	9.452(5)
_cell_length_c    	9.507(4)
_cell_angle_alpha    	90.0
_cell_angle_beta    	90.0
_cell_angle_gamma    	90.0
_cell_volume    	2795(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.251
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Cu K\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	17.5
_cell_measurement_theta_max    	20.25
_exptl_absorpt_coefficient_mu    	0.759
_cell_measurement_temperature    	293
_exptl_crystal_description    	'thin plate'
_exptl_crystal_size_max    	0.2
_exptl_crystal_size_mid    	0.15
_exptl_crystal_size_min    	0.01
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Philips PW 1100'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.801
_exptl_absorpt_correction_T_max    	1.096
_diffrn_reflns_number    	2400
_reflns_number_total    	2400
_reflns_number_observed    	1424
_reflns_observed_criterion    	I>=3\sI
_diffrn_reflns_av_R_equivalents    	0.00
_diffrn_reflns_theta_max    	67
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	34
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	10
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	10
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	<0.02
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.065
_refine_ls_wR_factor_obs    	0.078
_refine_ls_goodness_of_fit_obs    	1.05
_refine_ls_number_reflns    	1424
_refine_ls_number_parameters    	345
_refine_ls_hydrogen_treatment
;One common U refined for all H atoms
;
_refine_ls_weighting_scheme
;Chebychev polynomial with parameters 10.4, 0.676, 8.55
;
_refine_ls_shift/esd_max    	0.3
_refine_diff_density_max    	0.31
_refine_diff_density_min    	-0.36
_refine_ls_extinction_method    	'Larson (1970)'
_refine_ls_extinction_coef    	36(20)
_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
    O(1') .1455(1) .6963(6) .4667(5) .0636
    O(2') .1413(1) .4035(6) .4460(6) .0685
    O(3') .2238(2) .2700(5) .5025(5) .0577
    O(4') .2908(1) .4034(5) .3407(4) .0547
    O(5') .2176(1) .6927(5) .4193(5) .0607
    O(6') .3133(2) .7021(6) .4784(5) .0718
    O(21') .1210(2) .4202(8) .6713(7) .0935
    O(31') .2119(3) .1177(8) .3300(7) .1107
    O(41') .3266(2) .3535(9) .5362(6) .0946
    O(61') .3532(2) .8885(9) .422(1) .1186
    C(1') .1778(2) .6188(9) .3999(7) .0597
    C(2') .1807(2) .4801(8) .4739(7) .0524
    C(3') .2174(2) .3928(7) .4162(7) .0550
    C(4') .2588(2) .4788(7) .4167(7) .0458
    C(5') .2518(2) .6208(8) .3476(7) .0516
    C(6') .2907(3) .721(1) .3470(8) .0722
    C(21') .1134(2) .392(1) .552(1) .0764
    C(22') .0711(3) .331(1) .496(1) .0948
    C(31') .2208(3) .1426(9) .4493(9) .0786
    C(32') .2272(4) .0289(9) .557(1) .0930
    C(41') .3221(3) .3395(9) .4129(8) .0680
    C(42') .3504(3) .2520(9) .3219(9) .0745
    C(61') .3460(3) .792(1) .498(1) .0833
    C(62') .3723(4) .755(2) .620(1) .1199
    C(1) .1290(3) .8169(9) .3911(8) .0649
    C(2) .1051(2) .8966(9) .4954(8) .0668
    C(3) .0796(2) .9496(8) .5735(9) .0701
    C(4) .0430(2) 1.0113(8) .6435(8) .0706
    C(5) .0456(3) 1.065(1) .7787(9) .0915
    C(6) .0096(3) 1.125(1) .840(1) .1067
    C(7) -.0293(3) 1.121(1) .771(1) .0971
    C(8) -.0326(3) 1.064(1) .637(1) .0924
    C(9) .0038(2) 1.0093(8) .5730(9) .0714
    C(10) .0025(3) .946(1) .436(1) .0830
    C(11) .0109(3) .894(1) .327(1) .1000
    C(12) .0263(4) .824(2) .199(1) .1351
    C(13) .0744(6) .847(3) .190(2) .2408
    C(14) .0956(5) .756(2) .275(1) .1069
    H(1') .1705 .6061 .2955 .13(1)
    H(2') .1846 .5000 .5788 .13(1)
    H(3') .2097 .3651 .3173 .13(1)
    H(4') .2705 .4940 .5186 .13(1)
    H(5') .2423 .5895 .2497 .13(1)
    H(61') .2815 .8217 .3363 .13(1)
    H(62') .3112 .6980 .2661 .13(1)
    H(221') .0486 .3161 .5699 .13(1)
    H(222') .0579 .3913 .4183 .13(1)
    H(223') .0758 .2318 .4493 .13(1)
    H(321') .2248 -.0693 .5107 .13(1)
    H(322') .2575 .0327 .5989 .13(1)
    H(323') .2063 .0316 .6361 .13(1)
    H(421') .3743 .2034 .3835 .13(1)
    H(422') .3661 .3056 .2476 .13(1)
    H(423') .3346 .1703 .2760 .13(1)
    H(621') .3982 .8266 .6340 .13(1)
    H(622') .3574 .7524 .7129 .13(1)
    H(623') .3879 .6591 .6085 .13(1)
    H(1) .1536 .8752 .3482 .13(1)
    H(5) .0737 1.0622 .8297 .13(1)
    H(6) .0119 1.1710 .9366 .13(1)
    H(7) -.0555 1.1634 .8165 .13(1)
    H(8) -.0614 1.0589 .5887 .13(1)
    H(121) .0075 .8475 .1148 .13(1)
    H(122) .0187 .7106 .2131 .13(1)
    H(131) .0798 .9460 .2068 .13(1)
    H(132) .0829 .8261 .0836 .13(1)
    H(141) .0716 .7039 .3380 .13(1)
    H(142) .1096 .6761 .2228 .13(1)
_cod_database_code 2003395