data_2004856
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1282
_journal_page_last     1285
_publ_section_title
;
Chiral \a-Hydroxy Acids: Racemic 2-Hydroxy-2,3,3-trimethylbutanoic Acid and
2-Hydroxy-2-trimethylsilylpropanoic Acid
;
_chemical_formula_iupac     'C7 H14 O3 , 0.5 H2 O'
_chemical_formula_moiety     'C7 H4 O3,0.5(H2 O1)'
_chemical_formula_sum     'C7 H15 O3.5'
_chemical_formula_weight     155.19
_symmetry_cell_setting    'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_symmetry_space_group_name_H-M     'C 2/c'
_cell_length_a     24.282(5)
_cell_length_b     9.544(2)
_cell_length_c     7.4120(15)
_cell_angle_alpha     90.00
_cell_angle_beta     106.60(3)
_cell_angle_gamma     90.00
_cell_volume     1646.1(6)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.252
_cell_measurement_temperature     128(2)
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
O1 1  .48529(10)  .1687(2)  .0406(3)  .0212(6)
O2 1  .43719(10)  .0317(2) -0.1970(4)  .0258(6)
H2 1  .4616(12)  -.026(3)   -0.143(3)    .039
O3 1  .42644(10)  .3968(2) -0.1030(3)  .0190(5)
H3 1  .4540(15)  .4086(7) -0.1199(10)  .028
C1 1  .44580(13)  .1505(3) -0.1020(5)  .0151(6)
C2 1  .40260(13)  .2680(3) -0.1891(5)  .0144(6)
C3 1  .34511(13)  .2481(3) -0.1341(5)  .0171(7)
C4 1  .35714(15)  .2570(4)  .0794(5)  .0252(8)
H4A 1  .37524(15)  .3449(4)  .1233(5)  .038
H4B 1  .38212(15)  .1817(4)  .1376(5)  .038
H4C 1  .32164(15)  .2500(4)  .1115(5)  .038
C5 1  .31618(14)  .1069(3) -0.2019(6)  .0273(9)
H5A 1  .30842(14)  .1002(3) -0.3361(6)  .041
H5B 1  .28078(14)  .1003(3) -0.1691(6)  .041
H5C 1  .34126(14)  .0320(3) -0.1429(6)  .041
C6 1  .30309(14)  .3661(3) -0.2260(6)  .0263(8)
H6A 1  .29527(14)  .3613(3) -0.3604(6)  .040
H6B 1  .31994(14)  .4552(3) -0.1821(6)  .040
H6C 1  .26788(14)  .3552(3) -0.1929(6)  .040
C7 1  .39458(15)  .2750(3) -0.3994(5)  .0214(7)
H7A 1  .36774(15)  .3480(3) -0.4535(5)  .032
H7B 1  .38009(15)  .1869(3) -0.4559(5)  .032
H7C 1  .43082(15)  .2945(3) -0.4220(5)  .032
O11 1  .5000  .4570(3)  .2500  .0210(7)
H11 1  .4792  .4172(3)  .1551  .032