data_2010427
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  326
_journal_page_last  330
_publ_section_title
;
Phenyl 2-Fluorobenzoate, Phenyl 4-Fluorobenzoate
and Phenyl Benzoate
;
loop_
_publ_author_name
  'Shibakami, M.'
  'Sekiya, A.'
_chemical_formula_moiety  'C13 H10 O2'
_chemical_formula_sum  'C13 H10 O2'
_chemical_formula_weight  198.22
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  5.6890(10)
_cell_length_b  14.7340(10)
_cell_length_c  12.3850(10)
_cell_angle_alpha  90.
_cell_angle_beta  101.060(10)
_cell_angle_gamma  90.
_cell_volume  1018.9(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.292
_refine_ls_R_factor_obs  0.036
_refine_ls_wR_factor_obs  0.054
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O(1) .2552(2) .07376(8) .90020(10)
  O(2) -.0863(3) .14350(10)
  .82410(10)
  C(1) -.1752(3) .00520(10)
  .66110(10)
  C(2) -.2023(4) -.06120(10)
  .5816(2)
  C(3) -.0189(4) -.12030(10)
  .5770(2)
  C(4) .1934(4) -.11350(10)
  .6511(2)
  C(5) .2228(3) -.04720(10)
  .73160(10)
  C(6) .0371(3) .01260(10)
  .73670(10)
  C(7) .0552(3) .08380(10)
  .82230(10)
  C(8) .2973(3) .13690(10)
  .98780(10)
  C(9) .1535(3) .14000(10)
  1.06410(10)
  C(10) .2093(4) .19980(10)
  1.15150(10)
  C(11) .4083(4) .25430(10)
  1.16080(10)
  C(12) .5528(4) .24910(10)
  1.08400(10)
  C(13) .4977(3) .19000(10)
  .99630(10)
  H(1) -.3068 .0481 .6644
  H(2) -.3553 -.0663 .5292
  H(3) -.0389 -.1683 .5193
  H(4) .3248 -.1555 .6468
  H(5) .3719 -.0418 .7844
  H(9) .0137 .1008 1.0567
  H(10) .1065 .2051 1.2053
  H(11) .4476 .2976 1.2227
  H(12) .6939 .2879 1.0898
  H(13) .5974 .1862 .9414
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O(1) C(7) . . 1.351(2) yes
  O(1) C(8) . . 1.415(2) yes
  O(2) C(7) . . 1.195(2) yes
  C(1) C(2) . . 1.376(3) yes
  C(1) C(6) . . 1.383(2) yes
  C(2) C(3) . . 1.368(3) yes
  C(3) C(4) . . 1.373(3) yes
  C(4) C(5) . . 1.382(3) yes
  C(5) C(6) . . 1.386(2) yes
  C(6) C(7) . . 1.481(2) yes
  C(8) C(9) . . 1.364(3) yes
  C(8) C(13) . . 1.371(3) yes
  C(9) C(10) . . 1.384(3) yes
  C(10) C(11) . . 1.375(3) yes
  C(11) C(12) . . 1.373(3) yes
  C(12) C(13) . . 1.381(3) yes
  C(1) H(1) . . 0.987 no
  C(2) H(2) . . 0.984 no
  C(3) H(3) . . 0.997 no
  C(4) H(4) . . 0.981 no
  C(5) H(5) . . 0.970 no
  C(9) H(9) . . 0.974 no
  C(10) H(10) . . 0.970 no
  C(11) H(11) . . 0.989 no
  C(12) H(12) . . 0.977 no
  C(13) H(13) . . 0.967 no