#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100236.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_2100236 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 192 _journal_page_last 199 _journal_volume 61 _journal_year 2005 _chemical_formula_sum 'C17 H13 N3 O2' _chemical_formula_weight 291.30 _chemical_melting_point 555.6(5) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 23.97(2) _cell_length_b 10.609(8) _cell_length_c 5.457(3) _cell_measurement_temperature 295(2) _cell_volume 1387.0(17) _diffrn_ambient_temperature 295(2) _exptl_crystal_density_diffrn 1.395 _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '282-283 C' was changed to '555.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K), the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2100236 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C11 0.8705(4) 0.7791(8) 0.8016(16) 0.053(2) Uiso d . 1 . C C9 0.8031(3) 0.8642(9) 1.0901(13) 0.053(2) Uiso d . 1 . C C7 0.8374(4) 1.0002(7) 0.7592(16) 0.053(2) Uiso d . 1 . C C10 0.8358(4) 0.7651(8) 1.0135(17) 0.053(2) Uiso d . 1 . C C8 0.8034(3) 0.9817(8) 0.9645(18) 0.053(2) Uiso d . 1 . C C13 0.8713(3) 0.8972(8) 0.6837(15) 0.053(2) Uiso d . 1 . C C12 0.9096(4) 0.6984(7) 0.6746(16) 0.053(2) Uiso d . 1 . C C14 0.9300(3) 0.7683(8) 0.4714(15) 0.053(2) Uiso d . 1 . C N6 0.9067(3) 0.8895(6) 0.4825(13) 0.053(2) Uiso d . 1 . N N1 0.9227(3) 0.5715(6) 0.7259(14) 0.053(2) Uiso d . 1 . N C5 0.9694(4) 0.7336(7) 0.2886(17) 0.053(2) Uiso d . 1 . C N4 1.0126(3) 0.6574(6) 0.3393(12) 0.053(2) Uiso d . 1 . N C2 0.9748(4) 0.5142(7) 0.6674(15) 0.053(2) Uiso d . 1 . C C3 1.0197(4) 0.6060(9) 0.5915(15) 0.053(2) Uiso d . 1 . C O15 1.0475(2) 0.6164(4) 0.1744(9) 0.053(2) Uiso d . 1 . O O16 0.9802(2) 0.3977(5) 0.6573(9) 0.053(2) Uiso d . 1 . O C17 0.8804(4) 0.4883(7) 0.8345(18) 0.053(2) Uiso d . 1 . C C18 0.8927(4) 0.4171(9) 1.0478(16) 0.053(2) Uiso d . 1 . C C19 0.8528(4) 0.3386(8) 1.1426(16) 0.053(2) Uiso d . 1 . C C20 0.7974(4) 0.3382(9) 1.0478(17) 0.053(2) Uiso d . 1 . C C21 0.7857(4) 0.4095(9) 0.8375(16) 0.053(2) Uiso d . 1 . C C22 0.8266(4) 0.4854(8) 0.7333(18) 0.053(2) Uiso d . 1 . C H9 0.7803 0.8538 1.2264 0.050 Uiso d . 1 . H H7 0.8378 1.0769 0.6761 0.050 Uiso d . 1 . H H10 0.8353 0.6896 1.1000 0.050 Uiso d . 1 . H H8 0.7807 1.0466 1.0189 0.050 Uiso d . 1 . H H6 0.9132 0.9495 0.3803 0.050 Uiso d . 1 . H H5 0.9651 0.7648 0.1307 0.050 Uiso d . 1 . H H31 1.0556 0.5640 0.6015 0.050 Uiso d . 1 . H H32 1.0201 0.6756 0.7067 0.050 Uiso d . 1 . H H18 0.9274 0.4236 1.1224 0.050 Uiso d . 1 . H H19 0.8620 0.2847 1.2708 0.050 Uiso d . 1 . H H20 0.7695 0.2915 1.1239 0.050 Uiso d . 1 . H H21 0.7503 0.4059 0.7673 0.050 Uiso d . 1 . H H22 0.8183 0.5342 0.5965 0.050 Uiso d . 1 . H 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 C11 C13 . 1.411(14) ? C11 C10 . 1.428(14) ? C11 C12 . 1.446(14) ? C9 C10 . 1.376(14) ? C9 C8 . 1.423(14) ? C9 H9 . 0.93 ? C7 C8 . 1.403(14) ? C7 C13 . 1.419(14) ? C7 H7 . 0.93 ? C10 H10 . 0.93 ? C8 H8 . 0.93 ? C13 N6 . 1.398(12) ? C12 N1 . 1.411(12) ? C12 C14 . 1.422(14) ? C14 N6 . 1.403(13) ? C14 C5 . 1.419(14) ? N6 H6 . 0.86 ? N1 C2 . 1.426(12) ? N1 C17 . 1.464(12) ? C5 N4 . 1.343(12) ? C5 H5 . 0.93 ? N4 O15 . 1.303(10) ? N4 C3 . 1.492(12) ? C2 O16 . 1.242(12) ? C2 C3 . 1.514(14) ? C3 H31 . 0.97 ? C3 H32 . 0.97 ? C17 C22 . 1.394(14) ? C17 C18 . 1.418(14) ? C18 C19 . 1.377(14) ? C18 H18 . 0.93 ? C19 C20 . 1.423(14) ? C19 H19 . 0.93 ? C20 C21 . 1.399(14) ? C20 H20 . 0.93 ? C21 C22 . 1.401(14) ? C21 H21 . 0.93 ? C22 H22 . 0.93 ?