data_2011289
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1030
_journal_page_last  1032
_publ_section_title
;
Comparison of the crystal structures of the two anomers of
  methyl 2-N-benzylamino -2,3-dideoxy-4,6-O-(phenylmethylene)-
  3-C-phenylsulfonyl-D-glucopyranoside
;
loop_
_publ_author_name
  'Suresh, Cheravakkattu G.'
  'Ravindran, Bindu'
  'Rao, K. Narasimha'
  'Pathak, Tanmaya'
_chemical_formula_moiety  'C27 H29 N O6 S'
_chemical_formula_sum  'C27 H29 N O6 S'
_chemical_formula_weight  495.57
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  10.418(2)
_cell_length_b  8.880(6)
_cell_length_c  13.560(2)
_cell_angle_alpha  90.00
_cell_angle_beta  91.360(10)
_cell_angle_gamma  90.00
_cell_volume  1254.1(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.312
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S1  .71724(5)  .34878(7)  .14482(4)  .0410(2) Uani d . 1 . S
  O3  .8189(2)  .3379(3)  .07602(13)  .0586(5) Uani d . 1 . O
  O2  .6880(2)  .2195(2)  .2031(2)  .0565(5) Uani d . 1 . O
  O5  .3539(2)  .2914(2)  -.03851(12)  .0431(4) Uani d . 1 . O
  C1  .3316(2)  .3398(3)  .0592(2)  .0404(5) Uani d . 1 . C
  H1  .2683  .2720  .0878  .049 Uiso calc R 1 . H
  O1  .2819(2)  .4855(2)  .06068(14)  .0485(4) Uani d . 1 . O
  C7  .1522(3)  .4935(6)  .0228(4)  .0845(12) Uani d . 1 . C
  H7A  .1205  .5943  .0299  .127 Uiso calc R 1 . H
  H7B  .0993  .4255  .0590  .127 Uiso calc R 1 . H
  H7C  .1500  .4660  -.0457  .127 Uiso calc R 1 . H
  C2  .4535(2)  .3364(3)  .12525(15)  .0374(4) Uani d . 1 . C
  H2  .4732  .2303  .13850  .045 Uiso calc R 1 . H
  C3  .5714(2)  .4046(3)  .0760(2)  .0347(4) Uani d . 1 . C
  H3  .5643  .5146  .0771  .042 Uiso calc R 1 . H
  C4  .5784(2)  .3525(3)  -.03071(14)  .0345(4) Uani d . 1 . C
  H4  .5999  .2451  -.03307  .041 Uiso calc R 1 . H
  O4  .67138(15)  .4379(2)  -.08186(11)  .0365(3) Uani d . 1 . O
  C8  .6798(2)  .3848(3)  -.1792(2)  .0382(5) Uani d . 1 . C
  H8  .6968  .2763  -.1784  .046 Uiso calc R 1 . H
  O6  .5652(2)  .4132(2)  -.23290(12)  .0457(4) Uani d . 1 . O
  C6  .4588(2)  .3367(4)  -.1907(2)  .0468(6) Uani d . 1 . C
  H6A  .4703  .2287  -.1964  .056 Uiso calc R 1 . H
  H6B  .3800  .3641  -.2258  .056 Uiso calc R 1 . H
  C5  .4499(2)  .3802(3)  -.0827(2)  .0369(5) Uani d . 1 . C
  H5  .4273  .4870  -.0776  .044 Uiso calc R 1 . H
  C9  .7880(2)  .4648(3)  -.2279(2)  .0399(5) Uani d . 1 . C
  C10  .8822(2)  .5347(4)  -.1716(2)  .0489(6) Uani d . 1 . C
  H10  .8799  .5299  -.1031  .059 Uiso calc R 1 . H
  C11  .9798(3)  .6116(5)  -.2161(2)  .0645(8) Uani d . 1 . C
  H11 1.0415  .6612  -.1775  .077 Uiso calc R 1 . H
  C12  .9865(3)  .6155(5)  -.3166(3)  .0715(10) Uani d . 1 . C
  H12 1.0524  .6681  -.3464  .086 Uiso calc R 1 . H
  C13  .8960(3)  .5415(5)  -.3735(2)  .0710(10) Uani d . 1 . C
  H13  .9021  .5412  -.4418  .085 Uiso calc R 1 . H
  C14  .7960(3)  .4678(4)  -.3296(2)  .0550(7) Uani d . 1 . C
  H14  .7336  .4199  -.3684  .066 Uiso calc R 1 . H
  C15  .7586(2)  .4968(3)  .2260(2)  .0451(6) Uani d . 1 . C
  C16  .7076(3)  .5024(4)  .3182(2)  .0573(7) Uani d . 1 . C
  H16  .6487  .4302  .3376  .069 Uiso calc R 1 . H
  C17  .7448(4)  .6163(6)  .3821(3)  .0757(11) Uani d . 1 . C
  H17  .7101  .6213  .4445  .091 Uiso calc R 1 . H
  C18  .8311(4)  .7201(5)  .3545(3)  .0808(11) Uani d . 1 . C
  H18  .8560  .7958  .3984  .097 Uiso calc R 1 . H
  C19  .8819(4)  .7156(5)  .2637(4)  .0822(11) Uani d . 1 . C
  H19  .9415  .7879  .2457  .099 Uiso calc R 1 . H
  C20  .8455(3)  .6028(4)  .1964(3)  .0633(8) Uani d . 1 . C
  H20  .8792  .5998  .1336  .076 Uiso calc R 1 . H
  N1  .4354(2)  .4086(3)  .22024(14)  .0437(5) Uani d . 1 . N
  H1N1  .4669  .4956  .23448  .052 Uiso calc R 1 . H
  C21  .3596(3)  .3222(4)  .2895(2)  .0628(8) Uani d . 1 . C
  H21A  .4041  .2296  .3066  .075 Uiso calc R 1 . H
  H21B  .2774  .2961  .2590  .075 Uiso calc R 1 . H
  C22  .3385(3)  .4128(4)  .3810(2)  .0513(6) Uani d . 1 . C
  C23  .2379(3)  .5113(5)  .3856(2)  .0740(10) Uani d . 1 . C
  H23  .1809  .5200  .3320  .089 Uiso calc R 1 . H
  C24  .2196(4)  .5977(6)  .4683(3)  .0893(13) Uani d . 1 . C
  H24  .1507  .6642  .4704  .107 Uiso calc R 1 . H
  C25  .3031(5)  .5855(6)  .5474(3)  .0879(14) Uani d . 1 . C
  H25  .2906  .6437  .6034  .105 Uiso calc R 1 . H
  C26  .4032(4)  .4896(6)  .5445(2)  .0788(12) Uani d . 1 . C
  H26  .4605  .4831  .5981  .095 Uiso calc R 1 . H
  C27  .4213(3)  .4004(5)  .4618(2)  .0649(9) Uani d . 1 . C
  H27  .4890  .3323  .4607  .078 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
  S1  .0466(3)  .0358(3)  .0405(3)  .0081(2)  -.0038(2)  .0002(2)
  O3  .0510(9)  .0735(15)  .0514(9)  .0202(11)  -.0002(7)  -.0052(11)
  O2  .0724(12)  .0349(10)  .0614(11)  .0039(9)  -.0125(9)  .0115(9)
  O5  .0484(9)  .0371(9)  .0439(8)  -.0139(7)  .0001(7)  .0012(7)
  C1  .0448(10)  .0315(12)  .0452(11)  -.0045(11)  .0050(8)  .0047(11)
  O1  .0438(8)  .0405(11)  .0614(10)  .0072(8)  .0050(8)  .0044(8)
  C7  .0465(15)  .080(3)  .126(3)  .009(2)  -.007(2)  .027(3)
  C2  .0496(11)  .0245(11)  .0382(10)  -.0006(10)  .0017(8)  .0003(9)
  C3  .0411(10)  .0265(11)  .0366(10)  .0013(8)  .0011(8)  -.0009(8)
  C4  .0431(9)  .0239(10)  .0366(9)  -.0033(10)  .0014(7)  -.0001(9)
  O4  .0422(7)  .0306(9)  .0368(7)  -.0047(6)  .0015(6)  -.0021(6)
  C8  .0466(11)  .0327(14)  .0352(9)  -.0002(9)  -.0009(8)  -.0032(8)
  O6  .0452(8)  .0521(11)  .0395(8)  -.0078(8)  -.0030(6)  .0061(8)
  C6  .0488(11)  .050(2)  .0412(11)  -.0146(12)  -.0024(9)  -.0013(12)
  C5  .0412(10)  .0285(13)  .0410(10)  -.0061(8)  -.0006(8)  .0026(8)
  C9  .0419(11)  .0352(13)  .0427(11)  .0034(10)  .0045(9)  -.0012(10)
  C10  .0450(11)  .055(2)  .0468(12)  -.0030(12)  .0020(10)  -.0032(12)
  C11  .0508(14)  .073(2)  .070(2)  -.017(2)  .0053(13)  -.003(2)
  C12  .055(2)  .088(3)  .073(2)  -.012(2)  .0177(14)  .014(2)
  C13  .063(2)  .102(3)  .0491(14)  .001(2)  .0138(12)  .011(2)
  C14  .0523(13)  .071(2)  .0421(12)  -.0010(14)  .0045(10)  -.0030(13)
  C15  .0477(12)  .0406(15)  .0464(12)  .0050(10)  -.0104(10)  .0021(10)
  C16  .0638(15)  .061(2)  .0471(13)  .0041(14)  -.0063(11)  -.0067(13)
  C17  .079(2)  .086(3)  .062(2)  .011(2)  -.017(2)  -.026(2)
  C18  .086(2)  .063(2)  .092(3)  .005(2)  -.029(2)  -.027(2)
  C19  .073(2)  .058(2)  .114(3)  -.016(2)  -.022(2)  -.002(2)
  C20  .059(2)  .056(2)  .074(2)  -.0106(14)  -.0039(14)  .005(2)
  N1  .0570(11)  .0326(11)  .0418(10)  -.0090(9)  .0100(8)  -.0055(9)
  C21  .091(2)  .049(2)  .0487(13)  -.021(2)  .0229(13)  -.0054(13)
  C22  .0637(15)  .047(2)  .0439(12)  -.0096(13)  .0144(11)  -.0005(12)
  C23  .076(2)  .087(3)  .059(2)  .015(2)  .0115(15)  .004(2)
  C24  .104(3)  .078(3)  .088(3)  .016(2)  .038(2)  -.003(2)
  C25  .120(3)  .084(3)  .062(2)  -.029(3)  .037(2)  -.026(2)
  C26  .081(2)  .108(3)  .0483(15)  -.032(2)  .0065(15)  -.001(2)
  C27  .068(2)  .073(2)  .0537(15)  -.004(2)  .0099(13)  .0103(15)
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
  S1 O2 . 1.431(2) ?
  S1 O3 . 1.431(2) ?
  S1 C15 . 1.761(3) ?
  S1 C3 . 1.832(2) yes
  O5 C1 . 1.417(3) yes
  O5 C5 . 1.418(3) yes
  C1 O1 . 1.394(4) yes
  C1 C2 . 1.537(3) yes
  C1 H1 .  .98 ?
  O1 C7 . 1.436(3) yes
  C7 H7A .  .96 ?
  C7 H7B .  .96 ?
  C7 H7C .  .96 ?
  C2 N1 . 1.455(3) yes
  C2 C3 . 1.537(3) yes
  C2 H2 .  .98 ?
  C3 C4 . 1.522(3) yes
  C3 H3 .  .98 ?
  C4 O4 . 1.424(3) ?
  C4 C5 . 1.518(3) yes
  C4 H4 .  .98 ?
  O4 C8 . 1.407(3) ?
  C8 O6 . 1.406(3) ?
  C8 C9 . 1.499(3) ?
  C8 H8 .  .98 ?
  O6 C6 . 1.431(3) ?
  C6 C5 . 1.518(3) ?
  C6 H6A .  .97 ?
  C6 H6B .  .97 ?
  C5 H5 .  .98 ?
  C9 C10 . 1.378(4) ?
  C9 C14 . 1.383(3) ?
  C10 C11 . 1.376(4) ?
  C10 H10 .  .93 ?
  C11 C12 . 1.367(5) ?
  C11 H11 .  .93 ?
  C12 C13 . 1.372(5) ?
  C12 H12 .  .93 ?
  C13 C14 . 1.377(4) ?
  C13 H13 .  .93 ?
  C14 H14 .  .93 ?
  C15 C16 . 1.371(4) ?
  C15 C20 . 1.372(4) ?
  C16 C17 . 1.381(5) ?
  C16 H16 .  .93 ?
  C17 C18 . 1.347(6) ?
  C17 H17 .  .93 ?
  C18 C19 . 1.352(6) ?
  C18 H18 .  .93 ?
  C19 C20 . 1.401(5) ?
  C19 H19 .  .93 ?
  C20 H20 .  .93 ?
  N1 C21 . 1.459(3) ?
  N1 H1N1 .  .86 ?
  C21 C22 . 1.499(4) ?
  C21 H21A .  .97 ?
  C21 H21B .  .97 ?
  C22 C23 . 1.368(5) ?
  C22 C27 . 1.383(4) ?
  C23 C24 . 1.376(6) ?
  C23 H23 .  .93 ?
  C24 C25 . 1.370(6) ?
  C24 H24 .  .93 ?
  C25 C26 . 1.348(7) ?
  C25 H25 .  .93 ?
  C26 C27 . 1.391(5) ?
  C26 H26 .  .93 ?
  C27 H27 .  .93 ?