#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013305.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2013305 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first o263 _journal_page_last o267 _publ_section_title ; Five (1H-pyrrol-2-yl)pyridines ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Noland, Wayland E.' 'Cole, Kevin P.' 'Britton, Doyle' _chemical_formula_moiety 'C9 H8 N2' _chemical_formula_sum 'C9 H8 N2' _chemical_formula_iupac 'C9 H8 N2' _chemical_formula_weight 144.17 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.139(4) _cell_length_b 5.4945(14) _cell_length_c 18.736(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.760(10) _cell_angle_gamma 90.00 _cell_volume 1513.8(7) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.265 _diffrn_ambient_temperature 173(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 0.27576(9) 0.3961(3) 0.53606(7) 0.0384(3) Uani d . 1 . . N C2A 0.29091(10) 0.1884(3) 0.50396(8) 0.0345(4) Uani d . 1 . . C H2A 0.3516 0.1294 0.5137 0.041 Uiso calc R 1 . . H C3A 0.22412(10) 0.0537(3) 0.45747(8) 0.0323(4) Uani d . 1 . . C H3A 0.2395 -0.0919 0.4359 0.039 Uiso calc R 1 . . H C4A 0.13355(10) 0.1330(3) 0.44233(8) 0.0313(3) Uani d . 1 . . C C5A 0.11799(11) 0.3500(3) 0.47555(9) 0.0396(4) Uani d . 1 . . C H5A 0.0581 0.4138 0.4671 0.047 Uiso calc R 1 . . H C6A 0.18896(11) 0.4721(3) 0.52049(9) 0.0428(4) Uani d . 1 . . C H6A 0.1758 0.6202 0.5420 0.051 Uiso calc R 1 . . H C7A 0.05897(10) -0.0024(3) 0.39618(8) 0.0333(4) Uani d . 1 . . C N8A 0.07100(9) -0.1964(3) 0.35351(7) 0.0346(3) Uani d . 1 . . N H8A 0.1266(12) -0.251(3) 0.3465(9) 0.049(5) Uiso d . 1 . . H C9A -0.01126(11) -0.2884(3) 0.31821(9) 0.0410(4) Uani d . 1 . . C H9A -0.0210 -0.4226 0.2853 0.049 Uiso calc R 1 . . H C10A -0.07738(11) -0.1543(4) 0.33842(10) 0.0492(5) Uani d . 1 . . C H10A -0.1412 -0.1788 0.3224 0.059 Uiso calc R 1 . . H C11A -0.03390(11) 0.0253(4) 0.38697(10) 0.0486(5) Uani d . 1 . . C H11A -0.0630 0.1457 0.4097 0.058 Uiso calc R 1 . . H N1B 0.23424(9) 0.8359(3) 0.80902(7) 0.0379(3) Uani d . 1 . . N C2B 0.23462(11) 0.6726(3) 0.75637(9) 0.0394(4) Uani d . 1 . . C H2B 0.1943 0.5381 0.7524 0.047 Uiso calc R 1 . . H C3B 0.28941(10) 0.6856(3) 0.70726(8) 0.0349(4) Uani d . 1 . . C H3B 0.2865 0.5623 0.6712 0.042 Uiso calc R 1 . . H C4B 0.34898(9) 0.8809(3) 0.71097(8) 0.0285(3) Uani d . 1 . . C C5B 0.34858(10) 1.0534(3) 0.76572(9) 0.0347(4) Uani d . 1 . . C H5B 0.3875 1.1911 0.7707 0.042 Uiso calc R 1 . . H C6B 0.29178(10) 1.0235(3) 0.81231(9) 0.0380(4) Uani d . 1 . . C H6B 0.2933 1.1432 0.8492 0.046 Uiso calc R 1 . . H C7B 0.41214(9) 0.9031(3) 0.66349(8) 0.0289(3) Uani d . 1 . . C N8B 0.41667(9) 0.7352(3) 0.60987(7) 0.0335(3) Uani d . 1 . . N H8B 0.3747(12) 0.614(4) 0.5915(10) 0.057(6) Uiso d . 1 . . H C9B 0.48412(11) 0.8000(3) 0.57681(9) 0.0387(4) Uani d . 1 . . C H9B 0.5004 0.7153 0.5376 0.046 Uiso calc R 1 . . H C10B 0.52452(10) 1.0078(3) 0.60954(9) 0.0385(4) Uani d . 1 . . C H10B 0.5739 1.0918 0.5976 0.046 Uiso calc R 1 . . H C11B 0.47941(10) 1.0736(3) 0.66395(8) 0.0342(4) Uani d . 1 . . C H11B 0.4927 1.2109 0.6955 0.041 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 N1A 0.0398(8) 0.0369(8) 0.0374(7) -0.0027(6) 0.0068(6) -0.0036(6) C2A 0.0307(8) 0.0378(9) 0.0341(8) 0.0008(7) 0.0064(6) -0.0003(7) C3A 0.0326(8) 0.0335(9) 0.0312(8) 0.0010(7) 0.0081(6) -0.0028(7) C4A 0.0317(8) 0.0362(9) 0.0273(7) -0.0002(7) 0.0098(6) 0.0019(7) C5A 0.0330(8) 0.0416(10) 0.0435(9) 0.0058(7) 0.0080(7) -0.0036(8) C6A 0.0464(10) 0.0359(10) 0.0465(10) 0.0016(8) 0.0120(8) -0.0081(8) C7A 0.0310(8) 0.0375(9) 0.0320(8) -0.0011(7) 0.0088(6) -0.0022(7) N8A 0.0307(7) 0.0407(8) 0.0322(7) -0.0007(6) 0.0075(6) -0.0034(6) C9A 0.0370(9) 0.0462(10) 0.0368(9) -0.0079(8) 0.0030(7) -0.0057(8) C10A 0.0294(8) 0.0605(12) 0.0553(11) -0.0045(8) 0.0053(8) -0.0081(10) C11A 0.0317(9) 0.0568(12) 0.0585(11) 0.0004(8) 0.0129(8) -0.0153(10) N1B 0.0360(7) 0.0435(8) 0.0352(7) 0.0003(6) 0.0106(6) 0.0025(7) C2B 0.0361(8) 0.0404(10) 0.0416(9) -0.0105(7) 0.0088(7) 0.0001(8) C3B 0.0370(8) 0.0338(9) 0.0334(8) -0.0064(7) 0.0077(7) -0.0058(7) C4B 0.0260(7) 0.0302(8) 0.0270(7) 0.0020(6) 0.0018(6) 0.0034(6) C5B 0.0341(8) 0.0321(9) 0.0375(9) -0.0040(7) 0.0078(7) -0.0034(7) C6B 0.0397(9) 0.0383(10) 0.0361(9) -0.0002(7) 0.0095(7) -0.0043(7) C7B 0.0293(7) 0.0284(8) 0.0264(7) 0.0003(6) 0.0016(6) 0.0006(6) N8B 0.0337(7) 0.0346(8) 0.0320(7) -0.0011(6) 0.0073(6) -0.0017(6) C9B 0.0358(8) 0.0487(11) 0.0335(8) 0.0060(8) 0.0121(7) 0.0030(8) C10B 0.0301(8) 0.0502(11) 0.0351(9) -0.0033(7) 0.0072(7) 0.0075(8) C11B 0.0302(8) 0.0382(9) 0.0311(8) -0.0054(7) 0.0014(6) 0.0017(7) 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 C2A . 1.335(2) ? N1A C6A . 1.343(2) ? C2A C3A . 1.382(2) ? C2A H2A . 0.9500 ? C3A C4A . 1.402(2) ? C3A H3A . 0.9500 ? C4A C5A . 1.391(2) ? C4A C7A . 1.453(2) ? C5A C6A . 1.372(2) ? C5A H5A . 0.9500 ? C6A H6A . 0.9500 ? C7A N8A . 1.370(2) ? C7A C11A . 1.384(2) ? N8A C9A . 1.361(2) ? N8A H8A . 0.931(18) ? C9A C10A . 1.367(2) ? C9A H9A . 0.9500 ? C10A C11A . 1.397(2) ? C10A H10A . 0.9500 ? C11A H11A . 0.9500 ? N1B C2B . 1.335(2) ? N1B C6B . 1.341(2) ? C2B C3B . 1.379(2) ? C2B H2B . 0.9500 ? C3B C4B . 1.393(2) ? C3B H3B . 0.9500 ? C4B C5B . 1.398(2) ? C4B C7B . 1.458(2) ? C5B C6B . 1.373(2) ? C5B H5B . 0.9500 ? C6B H6B . 0.9500 ? C7B N8B . 1.377(2) ? C7B C11B . 1.382(2) ? N8B C9B . 1.362(2) ? N8B H8B . 0.929(19) ? C9B C10B . 1.369(2) ? C9B H9B . 0.9500 ? C10B C11B . 1.403(2) ? C10B H10B . 0.9500 ? C11B H11B . 0.9500 ?