data_2010290
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1938
_journal_page_last  1940
_publ_section_title
;
\a-Pyrone at 150 K
;
loop_
_publ_author_name
  'Blake, Alexander J.'
  'Gould, Robert O.'
  'Harris, Steven G.'
  'McNab, Hamish'
  'Parsons, Simon'
_chemical_name_common  \a-pyrone
_chemical_formula_moiety  'C5 H4 O2'
_chemical_formula_sum  'C5 H4 O2'
_chemical_formula_weight  96.08
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x, -y, z+1/2'
_cell_length_a  19.263(10)
_cell_length_b  3.886(3)
_cell_length_c  5.902(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  441.9(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  150.0(2)
_exptl_crystal_density_diffrn  1.444
_diffrn_ambient_temperature  150.0(2)
_refine_ls_R_factor_obs  0.0470
_refine_ls_wR_factor_obs  0.1535
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
  O1 0.31953(9) 0.2080(5) 0.2260(3) 0.0305(5) Uani d . 1 . O
  C2 0.38637(12) 0.0882(6) 0.2600(5) 0.0273(5) Uani d . 1 . C
  O2 0.39611(12) -0.0760(6) 0.4306(4) 0.0405(6) Uani d . 1 . O
  C3 0.43614(11) 0.1769(6) 0.0879(5) 0.0286(6) Uani d . 1 . C
  H3 0.4855(17) 0.084(7)  0.099(8)  0.025(8) Uiso d . 1 . H
  C4 0.41688(13) 0.3492(6) -0.0982(5) 0.0309(6) Uani d . 1 . C
  H4 0.459(3)  0.402(12)  -0.210(12)  0.069(15) Uiso d . 1 . H
  C5 0.34675(15) 0.4558(7) -0.1286(5) 0.0339(6) Uani d . 1 . C
  H5 0.340(3)  0.584(10)  -0.246(11)  0.048(12) Uiso d . 1 . H
  C6 0.30114(14) 0.3809(7) 0.0352(5) 0.0324(6) Uani d . 1 . C
  H6 0.256(2)  0.474(10)  0.027(9)  0.045(11) Uiso d . 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
  O1 0.0239(8) 0.0379(10) 0.0298(10) -0.0010(7) 0.0034(7) 0.0055(8)
  C2 0.0258(9) 0.0289(10) 0.0272(11) -0.0026(8) -0.0011(9) -0.0009(10)
  O2 0.0421(10) 0.0476(12) 0.0319(10) -0.0011(9) -0.0074(10) 0.0085(10)
  C3 0.0227(9) 0.0268(10) 0.0362(14) -0.0034(7) 0.0030(10) -0.0024(11)
  C4 0.0336(11) 0.0273(10) 0.0319(12) -0.0045(9) 0.0102(11) 0.0010(10)
  C5 0.0402(13) 0.0315(11) 0.0298(12) 0.0004(10) 0.0001(11) 0.0072(11)
  C6 0.0269(10) 0.0348(11) 0.0354(14) 0.0034(9) -0.0011(10) 0.0068(12)
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
  O1 C6 . 1.358(3) y
  O1 C2 . 1.384(3) y
  C2 O2 . 1.207(4) y
  C2 C3 . 1.439(4) y
  C3 C4 . 1.339(4) y
  C3 H3 . 1.02(3) n
  C4 C5 . 1.424(4) y
  C4 H4 . 1.07(6) n
  C5 C6 . 1.338(4) y
  C5 H5 . 0.86(6) n
  C6 H6 . 0.95(4) n