data_2200863 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o326 _journal_page_last o327 _publ_section_title ; 2,5-Lutidine ; loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' _chemical_name_common 2,5-lutidine _chemical_formula_moiety 'C7 H9 N' _chemical_formula_sum 'C7 H9 N' _chemical_formula_iupac 'C7 H9 N' _chemical_formula_weight 107.15 _chemical_melting_point 258 _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 7.0991(4) _cell_length_b 7.7279(5) _cell_length_c 12.3900(9) _cell_angle_alpha 108.139(4) _cell_angle_beta 92.399(4) _cell_angle_gamma 96.743(5) _cell_volume 639.26(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.113 _diffrn_ambient_temperature 150(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 N1A .25742(19) .81270(19) .37067(12) .0456(4) Uani d . 1 . . N C2A .4063(2) .7350(2) .32155(15) .0405(4) Uani d . 1 . . C C3A .4134(2) .6780(2) .20418(15) .0423(4) Uani d . 1 . . C H3A .5197 .6240 .1713 .053(2) Uiso calc R 1 . . H C4A .2674(2) .6995(2) .13545(14) .0399(4) Uani d . 1 . . C H4A .2726 .6605 .0551 .053(2) Uiso calc R 1 . . H C5A .1135(2) .7775(2) .18304(14) .0393(4) Uani d . 1 . . C C6A .1162(2) .8312(2) .30039(15) .0429(4) Uani d . 1 . . C H6A .0106 .8851 .3342 .053(2) Uiso calc R 1 . . H C7A .5634(2) .7155(3) .40036(16) .0541(5) Uani d . 1 . . C H7AA .5118 .6406 .4460 .060(2) Uiso calc PR .768(18) . . H H7AB .6188 .8374 .4510 .060(2) Uiso calc PR .768(18) . . H H7AC .6620 .6558 .3555 .060(2) Uiso calc PR .768(18) . . H H7AD .6833 .7820 .3890 .060(2) Uiso calc PR .232(18) . . H H7AE .5762 .5851 .3839 .060(2) Uiso calc PR .232(18) . . H H7AF .5331 .7667 .4795 .060(2) Uiso calc PR .232(18) . . H C8A -.0512(2) .8010(3) .11044(16) .0562(5) Uani d . 1 . . C H8AA -.0027 .8536 .0529 .060(2) Uiso calc PR .638(17) . . H H8AB -.1309 .8836 .1587 .060(2) Uiso calc PR .638(17) . . H H8AC -.1271 .6811 .0725 .060(2) Uiso calc PR .638(17) . . H H8AD -.1712 .7585 .1365 .060(2) Uiso calc PR .362(17) . . H H8AE -.0429 .7286 .0307 .060(2) Uiso calc PR .362(17) . . H H8AF -.0467 .9311 .1169 .060(2) Uiso calc PR .362(17) . . H N1B .26955(18) .69075(19) .84937(12) .0430(4) Uani d . 1 . . N C2B .4229(2) .7806(2) .81909(13) .0358(4) Uani d . 1 . . C C3B .4128(2) .8328(2) .72224(14) .0401(4) Uani d . 1 . . C H3B .5225 .8950 .7022 .053(2) Uiso calc R 1 . . H C4B .2446(2) .7952(2) .65465(14) .0380(4) Uani d . 1 . . C H4B .2381 .8313 .5881 .053(2) Uiso calc R 1 . . H C5B .0858(2) .7052(2) .68387(13) .0368(4) Uani d . 1 . . C C6B .1067(2) .6566(2) .78164(14) .0409(4) Uani d . 1 . . C H6B -.0019 .5943 .8027 .053(2) Uiso calc R 1 . . H C7B .6037(2) .8188(2) .89500(15) .0510(5) Uani d . 1 . . C H7BA .5774 .7867 .9640 .060(2) Uiso calc PR .593(18) . . H H7BB .6540 .9495 .9161 .060(2) Uiso calc PR .593(18) . . H H7BC .6975 .7449 .8544 .060(2) Uiso calc PR .593(18) . . H H7BD .7086 .8674 .8591 .060(2) Uiso calc PR .407(18) . . H H7BE .6319 .7046 .9069 .060(2) Uiso calc PR .407(18) . . H H7BF .5885 .9092 .9686 .060(2) Uiso calc PR .407(18) . . H C8B -.1029(2) .6634(2) .61414(15) .0520(5) Uani d . 1 . . C H8BA -.0871 .6974 .5449 .060(2) Uiso calc PR .627(18) . . H H8BB -.1952 .7338 .6590 .060(2) Uiso calc PR .627(18) . . H H8BC -.1490 .5317 .5933 .060(2) Uiso calc PR .627(18) . . H H8BD -.2005 .6112 .6532 .060(2) Uiso calc PR .373(18) . . H H8BE -.0924 .5748 .5391 .060(2) Uiso calc PR .373(18) . . H H8BF -.1385 .7769 .6048 .060(2) Uiso calc PR .373(18) . . 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 N1A .0508(8) .0478(8) .0395(9) .0071(6) .0022(7) .0160(7) C2A .0431(8) .0389(9) .0415(10) .0036(7) .0002(7) .0166(8) C3A .0448(8) .0414(9) .0434(11) .0072(7) .0097(8) .0161(8) C4A .0507(9) .0398(9) .0285(9) .0001(7) .0036(7) .0120(7) C5A .0430(8) .0371(9) .0389(10) -.0004(7) -.0016(7) .0163(7) C6A .0452(9) .0446(10) .0423(11) .0093(7) .0057(8) .0172(8) C7A .0528(10) .0615(12) .0510(12) .0093(9) -.0058(9) .0229(10) C8A .0534(10) .0613(12) .0542(13) .0063(9) -.0096(9) .0213(10) N1B .0452(7) .0484(8) .0388(9) .0069(6) .0030(6) .0187(7) C2B .0387(8) .0335(8) .0341(9) .0080(6) .0023(7) .0083(7) C3B .0395(8) .0399(9) .0437(11) .0047(7) .0082(7) .0171(8) C4B .0470(8) .0417(9) .0312(9) .0122(7) .0068(7) .0174(7) C5B .0385(8) .0353(9) .0354(10) .0088(7) .0014(7) .0085(7) C6B .0383(8) .0423(9) .0432(11) .0026(7) .0057(7) .0161(8) C7B .0445(9) .0537(11) .0502(12) .0084(8) -.0061(8) .0106(9) C8B .0452(9) .0546(11) .0509(12) .0111(8) -.0069(8) .0089(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 N1A C6A . 1.350(2) no N1A C2A . 1.350(2) no C2A C3A . 1.387(2) no C2A C7A . 1.503(2) no C3A C4A . 1.372(2) no C3A H3A . .950 no C4A C5A . 1.376(2) no C4A H4A . .950 no C5A C6A . 1.381(2) no C5A C8A . 1.508(2) no C6A H6A . .950 no C7A H7AA . .980 no C7A H7AB . .980 no C7A H7AC . .980 no C7A H7AD . .980 no C7A H7AE . .980 no C7A H7AF . .980 no C8A H8AA . .980 no C8A H8AB . .980 no C8A H8AC . .980 no C8A H8AD . .980 no C8A H8AE . .980 no C8A H8AF . .980 no N1B C6B . 1.3489(19) no N1B C2B . 1.352(2) no C2B C3B . 1.382(2) no C2B C7B . 1.5018(19) no C3B C4B . 1.377(2) no C3B H3B . .950 no C4B C5B . 1.376(2) no C4B H4B . .950 no C5B C6B . 1.383(2) no C5B C8B . 1.5074(19) no C6B H6B . .950 no C7B H7BA . .980 no C7B H7BB . .980 no C7B H7BC . .980 no C7B H7BD . .980 no C7B H7BE . .980 no C7B H7BF . .980 no C8B H8BA . .980 no C8B H8BB . .980 no C8B H8BC . .980 no C8B H8BD . .980 no C8B H8BE . .980 no C8B H8BF . .980 no