data_2200598
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1087
_journal_page_last  o1088
_publ_section_title
;
3-Picoline
;
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Davies, John E.'
_chemical_name_common  3-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  254.9
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z'
_cell_length_a  9.3516(9)
_cell_length_b  9.7925(10)
_cell_length_c  5.7651(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  527.94(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.172
_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  .81677(17)  -.01946(16) 1.0686(3)  .0269(4) Uani d . 1 . . N
  C2  .70900(19)  .02815(16)  .9380(3)  .0231(4) Uani d . 1 . . C
  H2  .691(3)  -.016(2)  .789(5)  .028(6) Uiso d . 1 . . H
  C3  .62234(17)  .13911(16)  .9967(3)  .0211(4) Uani d . 1 . . C
  C4  .65209(18)  .20425(18) 1.2061(3)  .0239(4) Uani d . 1 . . C
  H4  .597(3)  .286(3) 1.247(6)  .042(7) Uiso d . 1 . . H
  C5  .7631(2)  .15703(17) 1.3440(4)  .0263(4) Uani d . 1 . . C
  H5  .783(2)  .204(2) 1.495(5)  .030(6) Uiso d . 1 . . H
  C6  .8417(2)  .04500(19) 1.2694(4)  .0263(5) Uani d . 1 . . C
  H6  .919(3)  .011(2) 1.358(5)  .043(7) Uiso d . 1 . . H
  C7  .5034(2)  .18534(18)  .8400(4)  .0286(4) Uani d . 1 . . C
  H7A  .4235  .2191  .9339  .071(6) Uiso calc R 1 . . H
  H7B  .4710  .1084  .7449  .071(6) Uiso calc R 1 . . H
  H7C  .5381  .2587  .7389  .071(6) Uiso calc R 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
  N1  .0241(7)  .0239(7)  .0326(9)  .0023(6)  .0034(7)  .0003(7)
  C2  .0247(8)  .0214(8)  .0231(8)  -.0018(6)  .0027(8)  -.0028(7)
  C3  .0192(7)  .0201(7)  .0239(8)  -.0030(6)  .0012(7)  .0010(7)
  C4  .0225(8)  .0216(8)  .0275(10)  .0009(6)  .0013(8)  -.0040(7)
  C5  .0268(9)  .0249(8)  .0273(9)  -.0030(7)  -.0009(8)  -.0029(10)
  C6  .0205(8)  .0266(8)  .0319(11)  -.0005(6)  -.0022(7)  .0026(8)
  C7  .0254(8)  .0300(8)  .0304(9)  .0016(7)  -.0057(8)  -.0022(9)
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 . 1.339(3) no
  N1 C2 . 1.342(2) no
  C2 C3 . 1.397(2) no
  C3 C4 . 1.393(2) no
  C3 C7 . 1.503(3) no
  C4 C5 . 1.387(3) no
  C5 C6 . 1.389(3) no