data_2200756
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1224
_journal_page_last  o1226
_publ_section_title
;
2,3-Dihydroxybenzoic acid
;
loop_
_publ_author_name
  'Okabe, Nobuo'
  'Kyoyama, Hasuyo'
_chemical_formula_moiety  'C7 H6 O4'
_chemical_formula_sum  'C7 H6 O4'
_chemical_formula_iupac  'C7 H6 O4'
_chemical_formula_weight  154.12
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a  9.431(2)
_cell_length_b  10.307(2)
_cell_length_c  8.2910(10)
_cell_angle_alpha  110.290(10)
_cell_angle_beta  113.750(10)
_cell_angle_gamma  67.10(2)
_cell_volume  662.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.546
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  .0186(2)  .5143(2)  .2991(2)  .0507(5) Uani d . 1.00 . . O
  O2  .2021(2)  .4296(2)  .5401(2)  .0468(5) Uani d . 1.00 . . O
  O3  .5067(2)  .3084(2)  .5433(2)  .0452(5) Uani d . 1.00 . . O
  O4  .7254(2)  .2519(2)  .3772(2)  .0502(5) Uani d . 1.00 . . O
  O5 1.1566(2)  .1113(2)  -.3088(2)  .0573(6) Uani d . 1.00 . . O
  O6  .9101(2)  .1966(2)  -.2777(2)  .0478(5) Uani d . 1.00 . . O
  O7  .8820(2)  .2281(2)  .0372(2)  .0417(4) Uani d . 1.00 . . O
  O8 1.0278(2)  .1671(2)  .3654(2)  .0500(5) Uani d . 1.00 . . O
  C1  .2881(3)  .4160(3)  .3002(3)  .0359(5) Uani d . 1.00 . . C
  C2  .4500(3)  .3474(2)  .3829(3)  .0330(5) Uani d . 1.00 . . C
  C3  .5647(3)  .3157(3)  .2977(3)  .0366(5) Uani d . 1.00 . . C
  C4  .5190(3)  .3485(3)  .1332(3)  .0444(6) Uani d . 1.00 . . C
  C5  .3584(3)  .4144(3)  .0505(3)  .0474(6) Uani d . 1.00 . . C
  C6  .2432(3)  .4484(3)  .1325(3)  .0421(6) Uani d . 1.00 . . C
  C7  .1670(3)  .4539(3)  .3904(3)  .0386(5) Uani d . 1.00 . . C
  C8 1.1353(3)  .1117(2)  -.0369(3)  .0327(5) Uani d . 1.00 . . C
  C9 1.0423(2)  .1556(2)  .0786(3)  .0307(5) Uani d . 1.00 . . C
  C10 1.1170(3)  .1240(3)  .2497(3)  .0339(5) Uani d . 1.00 . . C
  C11 1.2781(3)  .0504(3)  .3034(3)  .0441(6) Uani d . 1.00 . . C
  C12 1.3695(3)  .0070(3)  .1889(3)  .0457(6) Uani d . 1.00 . . C
  C13 1.2987(3)  .0377(3)  .0198(3)  .0396(5) Uani d . 1.00 . . C
  C14 1.0555(3)  .1442(3)  -.2170(3)  .0357(5) Uani d . 1.00 . . C
  H1  -.0485  .5262  .3493  .0625 Uiso calc . 1.00 . . H
  H2  .4119  .3396  .5836  .0625 Uiso calc . 1.00 . . H
  H3  .7397  .2428  .4847  .0625 Uiso calc . 1.00 . . H
  H4  .5950  .3253  .0766  .0513 Uiso calc . 1.00 . . H
  H5  .3286  .4363  -.0591  .0552 Uiso calc . 1.00 . . H
  H6  .1370  .4916  .0768  .0505 Uiso calc . 1.00 . . H
  H7 1.1131  .1305  -.4106  .0625 Uiso calc . 1.00 . . H
  H8  .8468  .2330  -.0687  .0612 Uiso calc . 1.00 . . H
  H9  .9314  .1886  .3087  .0744 Uiso calc . 1.00 . . H
  H10 1.3246  .0280  .4147  .0515 Uiso calc . 1.00 . . H
  H11 1.4781  -.0420  .2260  .0539 Uiso calc . 1.00 . . H
  H12 1.3615  .0102  -.0547  .0467 Uiso calc . 1.00 . . 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  .0286(9)  .0760(10)
  .0500(10)
  -.0069(8)  .0162(8)  .0223(9)
  O2  .0335(9)  .0680(10)
  .0443(10)  -.0083(8)  .0188(8)  .0185(8)
  O3  .0364(9)  .0640(10)
  .0387(9)  -.0054(8)  .0152(7)  .0219(8)
  O4  .0306(9)  .0760(10)
  .0425(10)  .0023(9)  .0163(8)  .0260(9)
  O5  .0480(10)
  .094(2)  .0362(9)  -.0050(10)
  .0222(8)  .0289(10)
  O6  .0420(10)  .0660(10)
  .0350(9)  -.0055(9)  .0106(7)  .0246(8)
  O7  .0303(8)  .0590(10)
  .0366(9)  -.0011(7)  .0152(7)  .0192(8)
  O8  .0373(9)  .0880(10)
  .0295(8)  -.0085(9)  .0170(7)  .0217(8)
  C1  .0300(10)
  .0410(10)
  .0380(10)
  -.0091(9)  .0140(9)  .0065(10)
  C2  .0320(10)
  .0380(10)
  .0300(10)
  -.0088(9)  .0127(9)  .0067(9)
  C3  .0290(10)
  .0440(10)
  .0380(10)
  -.0070(10)  .0138(9)  .0096(10)
  C4  .0400(10)
  .058(2)  .0410(10)
  -.0080(10)
  .0220(10)
  .0130(10)
  C5  .0400(10)
  .067(2)  .0360(10)
  -.0080(10)
  .0120(10)
  .0190(10)
  C6  .0310(10)
  .0520(10)
  .0430(10)
  -.0080(10)
  .0110(10)
  .0160(10)
  C7  .0320(10)
  .0420(10)
  .0420(10)
  -.0093(10)  .0160(10)
  .0070(10)
  C8  .0350(10)
  .0420(10)
  .0245(10)  -.0105(10)  .0119(9)  .0093(9)
  C9  .0260(10)
  .0400(10)
  .0290(10)
  -.0095(9)  .0107(8)  .0081(9)
  C10  .0300(10)
  .0490(10)
  .0280(10)
  -.0112(10)  .0133(9)  .0093(9)
  C11  .0370(10)
  .068(2)  .0290(10)
  -.0090(10)
  .0102(9)  .0190(10)
  C12  .0250(10)
  .072(2)  .0360(10)
  -.0050(10)
  .0091(9)  .0180(10)
  C13  .0320(10)
  .057(2)  .0340(10)
  -.0090(10)
  .0168(10)  .0110(10)
  C14  .0370(10)
  .0440(10)
  .0300(10)
  -.0071(10)  .0155(9)  .0118(9)
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
  O1 C7 . . 1.310(2) yes
  O1 H1 . .  .839 no
  O2 C7 . . 1.238(4) yes
  O3 C2 . . 1.359(3) yes
  O3 H2 . .  .978 no
  O4 C3 . . 1.372(2) yes
  O4 H3 . .  .879 no
  O5 C14 . . 1.325(4) yes
  O5 H7 . .  .833 no
  O6 C14 . . 1.217(3) yes
  O7 C9 . . 1.357(2) yes
  O7 H8 . .  .816 no
  O8 C10 . . 1.375(3) yes
  O8 H9 . .  .817 no
  C1 C2 . . 1.398(3) yes
  C1 C6 . . 1.401(4) yes
  C1 C7 . . 1.468(4) yes
  C2 C3 . . 1.399(4) yes
  C3 C4 . . 1.375(4) yes
  C4 C5 . . 1.382(3) yes
  C4 H4 . .  .922 no
  C5 C6 . . 1.378(4) yes
  C5 H5 . .  .918 no
  C6 H6 . .  .915 no
  C8 C9 . . 1.399(4) yes
  C8 C13 . . 1.389(3) yes
  C8 C14 . . 1.468(3) yes
  C9 C10 . . 1.397(3) yes
  C10 C11 . . 1.369(3) yes
  C11 C12 . . 1.382(4) yes
  C11 H10 . .  .916 no
  C12 C13 . . 1.379(4) yes
  C12 H11 . .  .922 no
  C13 H12 . .  .924 no