data_2012349
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1363
_journal_page_last  1366
_publ_section_title
;
Two halodeoxy sucrose analogues
;
loop_
_publ_author_name
  'Linden, Anthony'
  'Lee, C. Kuan'
  'Muhammad Sofian, A. S.'
_chemical_formula_moiety  'C12 H21 Br O10'
_chemical_formula_sum  'C12 H21 Br O10'
_chemical_formula_iupac  'C12 H21 Br O10'
_chemical_formula_weight  405.19
_chemical_melting_point  422
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  10.45160(10)
_cell_length_b  11.34660(10)
_cell_length_c  12.55990(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1489.48(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  160.0(10)
_exptl_crystal_density_diffrn  1.807
_diffrn_ambient_temperature  160.0(10)
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
  Br  .072504(12)  .864227(12)  .849389(11)  .01717(4) Uani d . 1 . . Br
  O1  .41387(8)  .64067(8)  .65524(7)  .01297(16) Uani d . 1 . . O
  O2  .19895(10)  .56339(9)  .55096(8)  .01554(19) Uani d . 1 . . O
  H2  .2062  .4922  .5337  .023 Uiso calc R 1 . . H
  O3  -.00145(9)  .68266(9)  .66482(8)  .0173(2) Uani d . 1 . . O
  H3  -.0194  .7375  .6225  .026 Uiso calc R 1 . . H
  O5  .33202(9)  .59002(8)  .82013(7)  .01323(18) Uani d . 1 . . O
  O6  .25439(10)  .66632(9) 1.02554(8)  .0177(2) Uani d . 1 . . O
  H6  .2674  .6895 1.0881  .027 Uiso calc R 1 . . H
  O8  .57067(11)  .81137(8)  .60071(8)  .01896(19) Uani d . 1 . . O
  H8  .6110  .8428  .5504  .028 Uiso calc R 1 . . H
  O9  .77441(9)  .75604(9)  .77428(8)  .0182(2) Uani d . 1 . . O
  H9  .8389  .7261  .7450  .027 Uiso calc R 1 . . H
  O10  .58689(9)  .50840(8)  .68153(7)  .01432(18) Uani d . 1 . . O
  O11  .67557(10)  .40096(9)  .89049(9)  .0210(2) Uani d . 1 . . O
  H11  .6102  .3579  .8900  .032 Uiso calc R 1 . . H
  O12  .43574(10)  .61435(9)  .44053(8)  .0202(2) Uani d . 1 . . O
  H12  .3605  .6140  .4640  .030 Uiso calc R 1 . . H
  C1  .33206(12)  .56238(12)  .71009(10)  .0122(2) Uani d . 1 . . C
  H1  .3634  .4798  .7001  .015 Uiso calc R 1 . . H
  C2  .19568(12)  .57306(11)  .66466(10)  .0127(2) Uani d . 1 . . C
  H21  .1428  .5070  .6936  .015 Uiso calc R 1 . . H
  C3  .13079(12)  .68970(12)  .69331(11)  .0126(2) Uani d . 1 . . C
  H31  .1722  .7553  .6527  .015 Uiso calc R 1 . . H
  C4  .14706(12)  .71145(12)  .81268(11)  .0130(2) Uani d . 1 . . C
  H41  .1020  .6480  .8532  .016 Uiso calc R 1 . . H
  C5  .28928(12)  .70890(11)  .84004(11)  .0126(2) Uani d . 1 . . C
  H51  .3358  .7636  .7910  .015 Uiso calc R 1 . . H
  C6  .32472(13)  .73851(12)  .95304(11)  .0150(2) Uani d . 1 . . C
  H61  .4176  .7258  .9636  .018 Uiso calc R 1 . . H
  H62  .3059  .8226  .9672  .018 Uiso calc R 1 . . H
  C7  .53425(12)  .59712(12)  .61643(10)  .0130(2) Uani d . 1 . . C
  C8  .62703(13)  .70183(12)  .62588(10)  .0140(2) Uani d . 1 . . C
  H81  .7041  .6882  .5803  .017 Uiso calc R 1 . . H
  C9  .66303(12)  .69288(12)  .74317(11)  .0139(2) Uani d . 1 . . C
  H91  .5894  .7227  .7863  .017 Uiso calc R 1 . . H
  C10  .67296(12)  .55990(12)  .76016(11)  .0142(2) Uani d . 1 . . C
  H101  .7624  .5343  .7438  .017 Uiso calc R 1 . . H
  C11  .63917(13)  .51978(12)  .87146(11)  .0167(3) Uani d . 1 . . C
  H111  .6825  .5715  .9237  .020 Uiso calc R 1 . . H
  H112  .5457  .5278  .8821  .020 Uiso calc R 1 . . H
  C12  .51439(14)  .54320(13)  .50676(11)  .0170(3) Uani d . 1 . . C
  H121  .5986  .5323  .4721  .020 Uiso calc R 1 . . H
  H122  .4745  .4646  .5148  .020 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
  Br  .01467(6)  .01764(6)  .01921(6)  .00421(5)  .00149(5)  -.00148(5)
  O1  .0104(4)  .0124(4)  .0161(4)  .0004(3)  .0030(3)  .0007(4)
  O2  .0193(5)  .0153(4)  .0121(4)  .0010(4)  -.0023(4)  -.0015(3)
  O3  .0095(4)  .0237(5)  .0187(5)  .0009(3)  -.0024(3)  .0020(4)
  O5  .0142(4)  .0139(4)  .0116(4)  .0029(4)  -.0013(3)  -.0008(3)
  O6  .0235(5)  .0183(5)  .0114(4)  -.0012(4)  .0001(4)  .0004(3)
  O8  .0174(4)  .0156(4)  .0239(5)  .0008(4)  .0062(4)  .0052(4)
  O9  .0131(4)  .0227(5)  .0187(5)  -.0042(4)  .0016(4)  -.0057(4)
  O10  .0144(4)  .0133(4)  .0153(4)  .0016(4)  -.0039(3)  -.0021(3)
  O11  .0161(5)  .0174(5)  .0296(5)  .0010(4)  -.0021(4)  .0046(4)
  O12  .0160(4)  .0300(6)  .0147(4)  -.0019(4)  -.0010(4)  .0043(4)
  C1  .0124(5)  .0120(5)  .0123(6)  -.0003(4)  -.0004(4)  -.0001(4)
  C2  .0117(5)  .0140(6)  .0125(6)  -.0009(4)  -.0012(4)  -.0004(4)
  C3  .0093(5)  .0145(6)  .0140(5)  -.0001(4)  -.0003(4)  .0011(5)
  C4  .0119(5)  .0131(6)  .0140(5)  .0019(4)  .0014(4)  .0002(4)
  C5  .0113(5)  .0124(5)  .0142(6)  .0007(4)  .0002(5)  .0000(5)
  C6  .0142(6)  .0162(6)  .0145(6)  -.0011(5)  -.0006(5)  -.0001(5)
  C7  .0114(5)  .0142(5)  .0132(5)  .0031(4)  .0014(4)  .0002(4)
  C8  .0123(5)  .0150(6)  .0145(6)  .0000(5)  .0015(4)  -.0004(4)
  C9  .0103(5)  .0164(6)  .0151(6)  -.0018(5)  .0009(4)  -.0018(5)
  C10  .0111(5)  .0156(6)  .0158(6)  -.0005(5)  -.0014(4)  -.0025(5)
  C11  .0161(6)  .0174(6)  .0166(6)  .0013(5)  -.0014(5)  -.0002(5)
  C12  .0169(6)  .0191(6)  .0150(6)  .0004(5)  .0005(5)  -.0034(5)
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
  Br C4 . 1.9557(13) ?
  O1 C1 . 1.4124(15) ?
  O1 C7 . 1.4369(15) ?
  O2 C2 . 1.4326(15) ?
  O2 H2 .  .84 ?
  O3 C3 . 1.4300(15) ?
  O3 H3 .  .84 ?
  O5 C1 . 1.4172(15) ?
  O5 C5 . 1.4427(15) ?
  O6 C6 . 1.4284(16) ?
  O6 H6 .  .84 ?
  O8 C8 . 1.4114(16) ?
  O8 H8 .  .84 ?
  O9 C9 . 1.4218(16) ?
  O9 H9 .  .84 ?
  O10 C7 . 1.4089(16) ?
  O10 C10 . 1.4581(16) ?
  O11 C11 . 1.4211(17) ?
  O11 H11 .  .84 ?
  O12 C12 . 1.4211(17) ?
  O12 H12 .  .84 ?
  C1 C2 . 1.5402(17) ?
  C1 H1 . 1.00 ?
  C2 C3 . 1.5301(18) ?
  C2 H21 . 1.00 ?
  C3 C4 . 1.5290(19) ?
  C3 H31 . 1.00 ?
  C4 C5 . 1.5258(17) ?
  C4 H41 . 1.00 ?
  C5 C6 . 1.5048(18) ?
  C5 H51 . 1.00 ?
  C6 H61 .  .99 ?
  C6 H62 .  .99 ?
  C7 C12 . 1.5214(19) ?
  C7 C8 . 1.5381(19) ?
  C8 C9 . 1.5238(19) ?
  C8 H81 . 1.00 ?
  C9 C10 . 1.5274(19) ?
  C9 H91 . 1.00 ?
  C10 C11 . 1.5120(19) ?
  C10 H101 . 1.00 ?
  C11 H111 .  .99 ?
  C11 H112 .  .99 ?
  C12 H121 .  .99 ?
  C12 H122 .  .99 ?