                                             
data_global
_journal_date_accepted     2002-03-27
_journal_year     2002
_publ_contact_author_name     'Dr Lough, Alan J.'
_publ_contact_author_address
;
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
;
_publ_contact_author_email     alough@chem.utoronto.ca
_publ_contact_author_fax     '416 978 8775'
loop_
    _publ_author_name
    _publ_author_address
    'Kresge, A. J.'
;
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
;
    'Lough, Alan J.'
;
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
;
    'Meng, Q.'
;
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
;
data_7
_chemical_name_systematic
;
2,3-Dihydro-2-hydroxybenzo[b]furan-3-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H6 O3'
_chemical_formula_sum     'C8 H6 O3'
_chemical_formula_iupac     'C8 H6 O3'
_chemical_formula_weight     150.13
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_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, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     11.0278(2)
_cell_length_b     7.7486(5)
_cell_length_c     15.7861(7)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1348.92(11)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     7696
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_publication_material     'SHELXTL'
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
    O1 0.66766(9) 0.02384(12) 0.19807(6) 0.0315(3) Uani d . 1 . . O
    H1O 0.598(2) -0.040(3) 0.2175(14) 0.074(7) Uiso d . 1 . . H
    O2 0.52169(9) 0.33077(13) 0.24733(6) 0.0338(3) Uani d . 1 . . O
    O3 0.74606(8) 0.05520(12) 0.33464(6) 0.0292(3) Uani d . 1 . . O
    C1 0.69647(11) 0.14080(17) 0.25995(8) 0.0261(3) Uani d . 1 . . C

