#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004770.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_2004770
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first    	933
_journal_page_last    	935
_publ_section_title
;
Absolute Configuration of 6-O-p-Bromobenzoylsalvileucolide Methyl Ester
;
_chemical_formula_moiety    	'C33 H43 Br O7'
_chemical_formula_sum    	'C33 H43 Br O7'
_chemical_formula_weight    	631.60
_symmetry_cell_setting    	'orthorhombic'
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    	10.433(2)
_cell_length_b    	33.313(1)
_cell_length_c    	9.000(4)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	3128(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.341
_cell_measurement_temperature    	173(1)
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
Br 1 0.23165(5) 0.00655(1) 0.74750(9) 0.0717(2)
O(6) 1 0.3963(3) 0.18547(9) 1.0625(4) 0.029(1)
O(8) 1 0.3150(4) 0.3272(1) 1.0133(5) 0.040(1)
O(16) 1 0.2476(3) 0.48466(8) 1.6209(3) 0.037(1)
O(19) 1 0.0492(4) 0.4778(1) 1.5292(4) 0.058(2)
O(23) 1 0.2467(3) 0.17074(9) 1.3412(4) 0.044(1)
O(26) 1 0.3964(3) 0.12412(9) 1.3787(4) 0.047(1)
O(27) 1 0.5532(3) 0.18148(9) 0.8895(4) 0.035(1)
C(1) 1 0.4830(4) 0.2758(1) 1.4900(6) 0.033(2)
C(2) 1 0.5384(5) 0.2404(2) 1.5783(6) 0.040(2)
C(3) 1 0.4704(5) 0.2014(2) 1.5366(6) 0.037(2)
C(4) 1 0.4701(5) 0.1919(1) 1.3672(5) 0.029(2)
C(5) 1 0.4331(4) 0.2298(1) 1.2769(5) 0.021(1)
C(6) 1 0.4451(4) 0.2250(1) 1.1098(5) 0.026(2)
C(7) 1 0.3691(4) 0.2571(1) 1.0288(5) 0.029(2)
C(8) 1 0.4100(5) 0.2998(1) 1.0691(6) 0.030(2)
C(9) 1 0.4188(4) 0.3041(1) 1.2404(6) 0.028(1)
C(10) 1 0.4959(4) 0.2705(1) 1.3208(5) 0.026(2)
C(11) 1 0.4532(4) 0.3475(1) 1.2883(6) 0.034(2)
C(12) 1 0.3530(5) 0.3663(1) 1.3925(6) 0.038(2)
C(13) 1 0.3923(5) 0.4058(1) 1.4603(6) 0.032(2)
C(14) 1 0.4050(5) 0.4095(1) 1.6056(6) 0.042(2)
C(15) 1 0.4379(5) 0.4471(2) 1.6895(6) 0.050(2)
C(16) 1 0.3196(5) 0.4696(1) 1.7465(7) 0.042(2)
C(17) 1 0.2236(6) 0.4445(1) 1.8303(6) 0.041(2)
C(18) 1 0.1151(5) 0.4449(1) 1.7585(7) 0.049(2)
C(19) 1 0.1251(6) 0.4696(2) 1.6243(7) 0.042(2)
C(20) 1 0.2602(7) 0.4236(1) 1.9695(6) 0.068(3)
C(21) 1 0.4093(6) 0.4395(1) 1.3514(6) 0.057(2)
C(22) 1 0.5292(5) 0.3116(2) 0.9796(6) 0.042(2)
C(23) 1 0.3578(5) 0.1615(1) 1.3566(6) 0.035(2)
C(24) 1 0.5994(5) 0.1732(1) 1.3230(5) 0.038(2)
C(25) 1 0.6417(4) 0.2732(1) 1.2846(5) 0.032(2)
C(26) 1 0.2915(6) 0.0956(2) 1.3998(7) 0.063(2)
C(27) 1 0.4601(5) 0.1672(1) 0.9503(5) 0.026(2)
C(28) 1 0.4026(4) 0.1278(1) 0.9091(5) 0.026(2)
C(29) 1 0.2942(5) 0.1126(1) 0.9766(6) 0.035(2)
C(30) 1 0.2437(5) 0.0761(1) 0.9305(6) 0.041(2)
C(31) 1 0.3028(5) 0.0555(1) 0.8175(6) 0.042(2)
C(32) 1 0.4125(4) 0.0694(1) 0.7502(7) 0.042(2)
C(33) 1 0.4614(4) 0.1062(1) 0.7967(6) 0.036(2)
H(5) 1 0.344 0.233 1.294 0.026
H(6) 1 0.533 0.227 1.083 0.031
H(8) 1 0.264(4) 0.325(1) 1.064(5) 0.03(1)
H(9) 1 0.333 0.301 1.274 0.033
H(11) 1 0.527 0.300 1.518 0.040
H(12) 1 0.395 0.278 1.514 0.040
H(14) 1 0.392 0.386 1.663 0.050
H(16) 1 0.346 0.491 1.807 0.051
H(18) 1 0.040 0.431 1.789 0.059
H(21) 1 0.627 0.238 1.557 0.049
H(22) 1 0.527 0.245 1.681 0.049
H(31) 1 0.384 0.203 1.569 0.045
H(32) 1 0.512 0.180 1.587 0.045
H(71) 1 0.381 0.253 0.925 0.035
H(72) 1 0.281 0.254 1.053 0.035
H(111) 1 0.533 0.347 1.338 0.041
H(112) 1 0.460 0.364 1.202 0.041
H(121) 1 0.337 0.348 1.471 0.046
H(122) 1 0.277 0.370 1.337 0.046
H(151) 1 0.490 0.440 1.772 0.059
H(152) 1 0.484 0.464 1.625 0.059
H(201) 1 0.284 0.443 2.042 0.082
H(202) 1 0.189 0.408 2.005 0.082
H(203) 1 0.330 0.406 1.951 0.082
H(211) 1 0.495 0.449 1.357 0.069
H(212) 1 0.351 0.461 1.375 0.069
H(213) 1 0.392 0.430 1.254 0.069
H(221) 1 0.554 0.338 1.005 0.050
H(222) 1 0.510 0.310 0.876 0.050
H(223) 1 0.597 0.294 1.002 0.050
H(241) 1 0.597 0.165 1.221 0.045
H(242) 1 0.615 0.150 1.383 0.045
H(243) 1 0.666 0.192 1.337 0.045
H(251) 1 0.690 0.264 1.367 0.039
H(252) 1 0.660 0.257 1.200 0.039
H(253) 1 0.664 0.300 1.265 0.039
H(261) 1 0.237 0.105 1.476 0.076
H(262) 1 0.244 0.093 1.310 0.076
H(263) 1 0.325 0.070 1.426 0.076
H(291) 1 0.254 0.127 1.055 0.042
H(301) 1 0.169 0.066 0.977 0.049
H(321) 1 0.454 0.054 0.674 0.050
H(331) 1 0.536 0.117 0.751 0.044
_cod_database_code 2004770