data_5000157
_chemical_formula_sum 'C2 H4 O1'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 4.645(4)
_cell_length_b 8.407(6)
_cell_length_c 6.664(7)
_cell_angle_alpha 90
_cell_angle_beta 100.00(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.8843(4) 0.3283(2) 0.8721(3)
C1 C 0.8556(6) 0.4373(3) 0.7058(4)
C2 C 1.1340(7) 0.3646(3) 0.7804(5)
H1 H 0.750(7) 0.386(3) 0.586(5)
H2 H 0.831(6) 0.542(4) 0.746(4)
H3 H 1.280(7) 0.434(3) 0.860(5)
H4 H 1.180(6) 0.281(4) 0.699(5)