#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100231.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_2100231 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 46 _journal_page_last 57 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety C3H3O(C5H5N) _chemical_formula_sum 'C16 H16 N2 O2' _chemical_formula_weight 268.31 _chemical_name_common 'Hemi-quinol pyridine adduct' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 112.986(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.4990(9) _cell_length_b 16.459(2) _cell_length_c 7.1794(10) _cell_measurement_temperature 150(2) _cell_volume 707.00(17) _diffrn_ambient_temperature 150(2) _exptl_crystal_density_diffrn 1.260 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2100231 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' 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 O1A 0.2880(3) 0.55053(12) 0.6023(3) 0.0386(5) Uani d . 1 . . O H1A 0.185(5) 0.5848(19) 0.587(5) 0.047(9) Uiso d . 1 . . H C1A 0.3901(4) 0.52595(13) 0.7995(4) 0.0289(6) Uani d . 1 . . C C2A 0.5991(4) 0.49064(14) 0.8625(4) 0.0311(6) Uani d . 1 . . C H2A 0.6676 0.4835 0.7684 0.037 Uiso calc R 1 . . H C3A 0.7104(4) 0.46540(13) 1.0613(4) 0.0298(6) Uani d . 1 . . C H3A 0.8553 0.4422 1.1029 0.036 Uiso calc R 1 . . H N1S -0.0211(4) 0.66756(14) 0.5710(3) 0.0391(6) Uani d . 1 . . N C2S -0.2294(5) 0.64719(17) 0.5387(4) 0.0411(7) Uani d . 1 . . C H2S -0.2681 0.5912 0.5268 0.049 Uiso calc R 1 . . H C3S -0.3923(5) 0.7035(2) 0.5217(5) 0.0490(8) Uani d . 1 . . C H3S -0.5401 0.6867 0.4991 0.059 Uiso calc R 1 . . H C4S -0.3371(6) 0.7842(2) 0.5381(5) 0.0529(9) Uani d . 1 . . C H4S -0.4465 0.8243 0.5262 0.064 Uiso calc R 1 . . H C5S -0.1237(6) 0.80628(17) 0.5715(5) 0.0478(8) Uani d . 1 . . C H5S -0.0816 0.8619 0.5843 0.057 Uiso calc R 1 . . H C6S 0.0292(5) 0.74662(19) 0.5864(4) 0.0424(7) Uani d . 1 . . C H6S 0.1777 0.7622 0.6087 0.051 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 O1A 0.0470(12) 0.0361(10) 0.0359(11) 0.0159(9) 0.0196(9) 0.0060(8) C1A 0.0372(14) 0.0188(10) 0.0339(14) 0.0007(10) 0.0174(11) 0.0000(9) C2A 0.0400(14) 0.0241(11) 0.0379(15) -0.0003(10) 0.0248(12) 0.0000(10) C3A 0.0287(13) 0.0226(11) 0.0413(15) 0.0040(9) 0.0173(11) 0.0016(10) N1S 0.0489(14) 0.0387(12) 0.0299(13) 0.0180(11) 0.0157(11) 0.0046(9) C2S 0.064(2) 0.0326(13) 0.0267(14) -0.0033(13) 0.0174(14) 0.0020(11) C3S 0.0378(16) 0.077(2) 0.0375(17) 0.0067(15) 0.0199(13) 0.0143(15) C4S 0.073(2) 0.0548(18) 0.0429(19) 0.0372(17) 0.0354(17) 0.0204(15) C5S 0.085(2) 0.0278(13) 0.0393(17) 0.0038(14) 0.0337(17) 0.0009(11) C6S 0.0404(16) 0.0544(17) 0.0340(16) -0.0028(13) 0.0164(13) -0.0018(13) 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 O1A C1A . 1.370(3) ? O1A H1A . 0.85(3) ? C1A C2A . 1.382(3) ? C1A C3A 3_667 1.398(3) ? C2A C3A . 1.388(4) ? C2A H2A . 0.9500 ? C3A C1A 3_667 1.398(3) ? C3A H3A . 0.9500 ? N1S C2S . 1.324(4) ? N1S C6S . 1.336(4) ? C2S C3S . 1.376(4) ? C2S H2S . 0.9500 ? C3S C4S . 1.368(5) ? C3S H3S . 0.9500 ? C4S C5S . 1.361(5) ? C4S H4S . 0.9500 ? C5S C6S . 1.371(4) ? C5S H5S . 0.9500 ? C6S H6S . 0.9500 ?