data_2200599
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1089
_journal_page_last  o1090
_publ_section_title
;
2-Picoline
;
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Davies, John E.'
_chemical_name_common  2-picoline
_chemical_formula_moiety  'C6 H7 N'
_chemical_formula_sum  'C6 H7 N'
_chemical_formula_iupac  'C6 H7 N'
_chemical_formula_weight  93.13
_chemical_melting_point  206.3
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  6.6593(5)
_cell_length_b  7.0878(6)
_cell_length_c  11.7358(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  553.93(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.117
_diffrn_ambient_temperature  120(2)
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
  N1  .3417(3)  .0686(3)  .05357(16)  .0301(5) Uani d . 1 A . N
  C2  .4756(3)  -.0479(3)  .10232(18)  .0275(6) Uani d . 1 . . C
  C3  .4444(4)  -.1249(3)  .2101(2)  .0335(6) Uani d . 1 A . C
  H3  .5432  -.2040  .2437  .071(12) Uiso calc R 1 . . H
  C4  .2683(4)  -.0852(3)  .26800(19)  .0382(6) Uani d . 1 . . C
  H4  .2440  -.1368  .3414  .067(10) Uiso calc R 1 A . H
  C5  .1293(4)  .0306(3)  .2168(2)  .0356(6) Uani d . 1 A . C
  H5  .0061  .0592  .2539  .048(8) Uiso calc R 1 . . H
  C6  .1716(4)  .1045(3)  .1109(2)  .0337(6) Uani d . 1 . . C
  H6  .0751  .1852  .0765  .038(7) Uiso calc R 1 A . H
  C7  .6606(4)  -.0923(4)  .0342(2)  .0408(7) Uani d P  .80 A 1 C
  H7A  .7359  .0242  .0201  .060(7) Uiso calc PR  .80 A 1 H
  H7B  .6217  -.1490  -.0386  .060(7) Uiso calc PR  .80 A 1 H
  H7C  .7449  -.1810  .0768  .060(7) Uiso calc PR  .80 A 1 H
  C7'  .6606(4)  -.0923(4)  .0342(2)  .0408(7) Uani d P  .20 A 2 C
  H7A'  .6776  .0026  -.0257  .060(7) Uiso calc PR  .20 A 2 H
  H7B'  .6468  -.2174  -.0004  .060(7) Uiso calc PR  .20 A 2 H
  H7C'  .7781  -.0910  .0845  .060(7) Uiso calc PR  .20 A 2 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
  N1  .0279(9)  .0357(10)  .0268(9)  -.0009(9)  -.0039(7)  .0014(7)
  C2  .0274(10)  .0255(9)  .0295(10)  -.0020(9)  -.0028(9)  -.0017(8)
  C3  .0391(12)  .0275(11)  .0339(11)  .0009(9)  -.0076(10)  .0032(8)
  C4  .0492(14)  .0361(12)  .0293(11)  -.0055(12)  .0022(10)  .0033(10)
  C5  .0308(11)  .0399(12)  .0360(12)  -.0027(10)  .0050(9)  -.0041(10)
  C6  .0255(10)  .0352(11)  .0405(12)  .0005(10)  -.0036(10)  .0033(10)
  C7  .0321(11)  .0448(13)  .0456(14)  .0058(11)  .0036(11)  -.0012(11)
  C7'  .0321(11)  .0448(13)  .0456(14)  .0058(11)  .0036(11)  -.0012(11)
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
  N1 C6 . 1.341(3) no
  N1 C2 . 1.343(3) no
  C2 C3 . 1.394(3) no
  C2 C7 . 1.502(3) no
  C3 C4 . 1.384(3) no
  C3 H3 .  .9500 no
  C4 C5 . 1.375(4) no
  C4 H4 .  .9500 no
  C5 C6 . 1.379(3) no
  C5 H5 .  .9500 no
  C6 H6 .  .9500 no
  C7 H7A .  .9800 no
  C7 H7B .  .9800 no
  C7 H7C .  .9800 no