#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010503.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_2010503
loop_
_publ_author_name
'Ferri, Pedro H.'
'Lariucci, Carlito'
'Homar, Leon I. B.'
'Santos, Raquel F.'
'Maia, Elaine R.'
'Santos, Lourivaldo S.'
'Vencato, Ivo'
_publ_section_title
;
\a-Haloketal (1'R,4S,5S)-dimethyl
2-(1-bromoethyl)-2-(3,4-dimethoxyphenyl)-1,3-dioxolane-4,5-dicarboxylate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              118
_journal_page_last               120
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C17 H21 Br O8'
_chemical_formula_sum            'C17 H21 Br O8'
_chemical_formula_weight         433.25
_chemical_melting_point          370.5(15)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.728(2)
_cell_length_b                   8.414(2)
_cell_length_c                   11.674(2)
_cell_measurement_temperature    293(2)
_cell_volume                     954.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.507
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '369-372 K' was changed to
'370.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
BrB .54926(6) .04609(8) .81288(5) .0828(3) Uani d P .901(2) . . Br
O1 1.1420(4) .7514(4) .8648(3) .0623(9) Uani d . 1 . . O
O2 1.1838(3) .4675(4) .9401(3) .0586(9) Uani d . 1 . . O
O3 .8245(3) .1382(3) .7033(2) .0414(7) Uani d . 1 . . O
O4 .6568(3) .3171(3) .6628(2) .0442(8) Uani d . 1 . . O
O5 1.0803(3) .1891(4) .6251(3) .0542(8) Uani d . 1 . . O
O6 .9934(4) .3537(4) .4926(3) .0707(12) Uani d . 1 . . O
O7 .6687(3) .1899(4) .3744(3) .0647(10) Uani d . 1 . . O
O8 .4967(4) .1832(6) .4926(3) .1003(15) Uani d . 1 . . O
C1 .8541(4) .4051(5) .7796(3) .0398(11) Uani d . 1 . . C
C2 .9709(5) .3721(5) .8483(3) .0422(10) Uani d . 1 . . C
H2 .9850 .2699 .8769 .051 Uiso calc R 1 . . H
C3 1.0652(5) .4888(5) .8743(3) .0425(11) Uani d . 1 . . C
C4 1.0426(5) .6443(6) .8325(4) .0451(12) Uani d . 1 . . C
C5 .9267(5) .6753(6) .7649(4) .0538(13) Uani d . 1 . . C
H5 .9114 .7771 .7361 .065 Uiso calc R 1 . . H
C6 .8329(4) .5559(6) .7395(3) .0470(10) Uani d . 1 . . C
H6 .7543 .5786 .6946 .056 Uiso calc R 1 . . H
C7 1.2217(5) .3085(6) .9685(4) .0629(14) Uani d . 1 . . C
H7A 1.3051 .3091 1.0153 .094 Uiso calc R 1 . . H
H7B 1.2360 .2497 .8995 .094 Uiso calc R 1 . . H
H7C 1.1497 .2595 1.0099 .094 Uiso calc R 1 . . H
C8 1.1307(7) .9056(6) .8163(5) .0830(17) Uani d . 1 . . C
H8A 1.2057 .9703 .8450 .124 Uiso calc R 1 . . H
H8B 1.0452 .9527 .8366 .124 Uiso calc R 1 . . H
H8C 1.1337 .8981 .7343 .124 Uiso calc R 1 . . H
C9 .7530(4) .2699(5) .7509(3) .0397(10) Uani d . 1 . . C
C10 .6795(4) .2119(6) .8554(4) .0533(13) Uani d . 1 . . C
H10 .7486 .1660 .9090 .064 Uiso d R 1 . . H
C11B .5998(4) .3583(5) .9237(3) .0986(19) Uani d P .901(2) . . C
H11A .6625 .4449 .9376 .148 Uiso d PR .901(2) . . H
H11B .5686 .3191 .9954 .148 Uiso d PR .901(2) . . H
H11C .5225 .3946 .8772 .148 Uiso d PR .901(2) . . H
BrA .5998(4) .3583(5) .9237(3) .0986(19) Uani d P .099(2) . . Br
C11A .54926(6) .04609(8) .81288(5) .0828(3) Uani d P .099(2) . . C
H11D .5511 -.0332 .8716 .124 Uiso d PR .099(2) . . H
H11E .5744 .0002 .7417 .124 Uiso d PR .099(2) . . H
H11F .4591 .0915 .8048 .124 Uiso d PR .099(2) . . H
C12 .7187(4) .2876(6) .5561(3) .0431(11) Uani d . 1 . . C
H12 .7525 .3874 .5243 .065 Uiso calc R 1 . . H
C13 .8410(4) .1763(5) .5873(3) .0421(10) Uani d . 1 . . C
H13 .8313 .0789 .5417 .063 Uiso calc R 1 . . H
C14 .6119(4) .2134(6) .4734(4) .0516(12) Uani d . 1 . . C
C15 .5804(5) .1188(7) .2837(4) .0763(17) Uani d . 1 . . C
H15A .6320 .1052 .2160 .115 Uiso calc R 1 . . H
H15B .5034 .1874 .2669 .115 Uiso calc R 1 . . H
H15C .5480 .0173 .3088 .115 Uiso calc R 1 . . H
C16 .9790(5) .2530(6) .5634(4) .0447(11) Uani d . 1 . . C
C17 1.2159(5) .2473(8) .6055(5) .0808(18) Uani d . 1 . . C
H17A 1.2813 .1924 .6548 .121 Uiso calc R 1 . . H
H17B 1.2198 .3591 .6217 .121 Uiso calc R 1 . . H
H17C 1.2373 .2293 .5270 .121 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
BrB .0631(4) .0985(5) .0866(5) -.0312(4) -.0007(3) .0309(4)
O1 .082(2) .039(2) .065(2) -.0110(19) -.0049(18) -.0035(17)
O2 .061(2) .047(2) .0657(19) -.0022(17) -.0209(17) -.0010(16)
O3 .0392(16) .0388(17) .0462(17) .0006(14) .0014(13) .0046(13)
O4 .0377(16) .055(2) .0400(16) .0113(14) -.0005(13) .0029(14)
O5 .0328(16) .062(2) .0679(19) -.0011(16) .0002(15) .0096(17)
O6 .052(2) .092(3) .068(2) -.007(2) .0058(17) .032(2)
O7 .0491(19) .098(3) .0473(18) -.0205(19) .0013(15) -.0120(18)
O8 .0436(19) .189(5) .069(2) -.027(3) .0067(16) -.028(3)
C1 .043(3) .045(3) .032(2) .004(2) .0064(19) .001(2)
C2 .050(3) .036(3) .040(2) .000(2) .001(2) .004(2)
C3 .048(3) .042(3) .037(2) .000(2) .000(2) -.004(2)
C4 .061(3) .033(3) .042(2) -.007(3) .004(2) -.006(2)
C5 .067(3) .042(3) .053(3) .006(3) .006(3) .006(2)
C6 .054(3) .043(3) .044(2) .006(3) -.0005(18) .008(3)
C7 .054(3) .053(4) .080(3) .002(3) -.016(3) .011(3)
C8 .110(5) .043(4) .095(4) -.015(3) -.010(3) .001(3)
C9 .037(2) .042(3) .040(2) .008(2) -.0001(19) .007(2)
C10 .041(3) .074(4) .045(3) -.001(2) .004(2) .016(2)
C11B .082(3) .143(4) .072(2) .015(2) .0172(16) .012(2)
BrA .082(3) .143(4) .072(2) .015(2) .0172(16) .012(2)
C11A .0631(4) .0985(5) .0866(5) -.0312(4) -.0007(3) .0309(4)
C12 .036(2) .051(3) .042(2) -.002(2) .0032(19) .000(2)
C13 .038(2) .046(3) .043(2) .000(2) .0006(18) -.005(2)
C14 .033(3) .075(4) .047(3) -.004(2) .003(2) .001(2)
C15 .066(3) .108(5) .054(3) -.013(3) -.011(2) -.014(3)
C16 .039(3) .053(3) .042(3) .000(2) .005(2) -.004(2)
C17 .041(3) .116(5) .086(4) -.005(3) .009(3) .010(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
BrB C10 . 1.936(5) yes
O1 C4 . 1.364(5) ?
O1 C8 . 1.418(6) ?
O2 C3 . 1.373(5) ?
O2 C7 . 1.424(5) ?
O3 C13 . 1.407(5) yes
O3 C9 . 1.432(5) yes
O4 C9 . 1.420(5) yes
O4 C12 . 1.427(5) yes
O5 C16 . 1.312(5) ?
O5 C17 . 1.434(5) ?
O6 C16 . 1.196(5) ?
O7 C14 . 1.315(5) ?
O7 C15 . 1.464(5) ?
O8 C14 . 1.179(5) ?
C1 C6 . 1.366(6) ?
C1 C2 . 1.393(6) ?
C1 C9 . 1.532(6) ?
C2 C3 . 1.369(6) ?
C3 C4 . 1.410(6) ?
C4 C5 . 1.376(6) ?
C5 C6 . 1.381(7) ?
C9 C10 . 1.518(5) yes
C10 C11B . 1.673(6) yes
C12 C14 . 1.524(6) ?
C12 C13 . 1.547(6) yes
C13 C16 . 1.525(6) ?