#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100284.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_2100284 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 710 _journal_page_last 716 _publ_section_title ; Structure and Intermolecular Forces of Glipizide from Laboratory X-ray Powder Diffraction ; loop_ _publ_author_name 'Burley, Jonathan C.' _chemical_name_common glipizide/glucotrol _chemical_formula_moiety 'C21 H27 N5 O4 S1' _chemical_formula_sum 'C21 H27 N5 O4 S' _[local]_cod_chemical_formula_sum_orig 'C21 H27 N5 O4 S1' _chemical_formula_structural 'C21 H27 N5 O4 S1' _chemical_formula_weight 445.06 _space_group_crystal_system triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.1487(3) _cell_length_b 24.2873(8) _cell_length_c 5.17940(10) _cell_angle_alpha 93.118(3) _cell_angle_beta 101.154(2) _cell_angle_gamma 83.479(2) _cell_volume 1121.20(7) _cell_formula_units_Z 2 _cell_measurement_temperature 290 _diffrn_ambient_temperature 290 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_type_symbol S4 0.7668(3) 0.28720(10) 2.1169(8) 0.00960(10) Uiso . . 1.000 S O5 0.7552(6) 0.3188(2) 2.3526(10) 0.00960(10) Uiso . . 1.000 O O6 0.6361(4) 0.2698(2) 1.9530(10) 0.00960(10) Uiso . . 1.000 O O10 1.0263(6) 0.3523(4) 2.2604(9) 0.00960(10) Uiso . . 1.000 O O42 1.2600(10) -0.0125(2) 2.9080(10) 0.00960(10) Uiso . . 1.000 O N7 0.8403(4) 0.3251(2) 1.9384(7) 0.00960(10) Uiso . . 1.000 N N11 1.0294(8) 0.3690(4) 1.8353(7) 0.00960(10) Uiso . . 1.000 N N39 1.2388(8) -0.0117(2) 2.4720(10) 0.00960(10) Uiso . . 1.000 N N44 1.4714(5) -0.1028(2) 2.9568(8) 0.00960(10) Uiso . . 1.000 N N52 1.4599(5) -0.1739(2) 2.5310(10) 0.00960(10) Uiso . . 1.000 N C1 0.8918(5) 0.18290(10) 2.0283(7) 0.00960(10) Uiso . . 1.000 C C3 0.8950(4) 0.22860(10) 2.1964(7) 0.00960(10) Uiso . . 1.000 C C9 0.9682(5) 0.3524(2) 2.0277(7) 0.00960(10) Uiso . . 1.000 C C13 1.1543(5) 0.4029(2) 1.8886(6) 0.00960(10) Uiso . . 1.000 C C15 1.1088(6) 0.4569(2) 1.7510(10) 0.00960(10) Uiso . . 1.000 C C18 1.2370(10) 0.4918(2) 1.8050(10) 0.00960(10) Uiso . . 1.000 C C21 1.3685(8) 0.4617(4) 1.7040(10) 0.00960(10) Uiso . . 1.000 C C24 1.4152(4) 0.4079(4) 1.841(2) 0.00960(10) Uiso . . 1.000 C C27 1.2864(7) 0.3726(2) 1.7880(10) 0.00960(10) Uiso . . 1.000 C C30 0.9963(4) 0.2279(2) 2.4300(7) 0.00960(10) Uiso . . 1.000 C C32 1.0965(4) 0.1818(2) 2.4928(8) 0.00960(10) Uiso . . 1.000 C C34 1.0954(4) 0.1365(2) 2.3220(10) 0.00960(10) Uiso . . 1.000 C C35 1.2044(4) 0.0854(2) 2.3930(10) 0.00960(10) Uiso . . 1.000 C C36 1.1309(6) 0.0379(2) 2.448(2) 0.00960(10) Uiso . . 1.000 C C41 1.2870(5) -0.0351(2) 2.7087(10) 0.00960(10) Uiso . . 1.000 C C43 1.3831(4) -0.0887(2) 2.7276(8) 0.00960(10) Uiso . . 1.000 C C45 1.5572(5) -0.1509(2) 2.9746(9) 0.00960(10) Uiso . . 1.000 C C47 1.5518(5) -0.1872(2) 2.7570(10) 0.00960(10) Uiso . . 1.000 C C48 1.6446(6) -0.2424(2) 2.779(2) 0.00960(10) Uiso . . 1.000 C C53 1.3755(5) -0.1251(2) 2.5135(8) 0.00960(10) Uiso . . 1.000 C C55 0.9913(5) 0.13670(10) 2.0918(10) 0.00960(10) Uiso . . 1.000 C H2 0.8208(6) 0.1832(2) 1.8679(10) 0.00960(10) Uiso . . 1.000 H H8 0.790(2) 0.3300(10) 1.761(2) 0.00960(10) Uiso . . 1.000 H H12 0.989(3) 0.359(2) 1.658(2) 0.00960(10) Uiso . . 1.000 H H14 1.1825(7) 0.4104(4) 2.0827(7) 0.00960(10) Uiso . . 1.000 H H16 1.0213(8) 0.4771(4) 1.818(2) 0.00960(10) Uiso . . 1.000 H H17 1.0802(7) 0.4494(4) 1.5570(10) 0.00960(10) Uiso . . 1.000 H H19 1.2660(10) 0.4991(4) 1.999(2) 0.00960(10) Uiso . . 1.000 H H20 1.2070(10) 0.5278(2) 1.715(2) 0.00960(10) Uiso . . 1.000 H H22 1.4530(10) 0.4850(5) 1.738(2) 0.00960(10) Uiso . . 1.000 H H23 1.3390(10) 0.4541(4) 1.5100(10) 0.00960(10) Uiso . . 1.000 H H25 1.4443(7) 0.4155(5) 2.035(2) 0.00960(10) Uiso . . 1.000 H H26 1.5026(5) 0.3878(5) 1.773(2) 0.00960(10) Uiso . . 1.000 H H28 1.2579(8) 0.3648(3) 1.594(2) 0.00960(10) Uiso . . 1.000 H H29 1.3170(10) 0.3368(2) 1.881(2) 0.00960(10) Uiso . . 1.000 H H31 0.9982(6) 0.2595(2) 2.5467(8) 0.00960(10) Uiso . . 1.000 H H33 1.1677(5) 0.1816(2) 2.6520(10) 0.00960(10) Uiso . . 1.000 H H37 1.0451(10) 0.0319(3) 2.301(3) 0.00960(10) Uiso . . 1.000 H H38 1.0930(9) 0.0454(3) 2.616(2) 0.00960(10) Uiso . . 1.000 H H40 1.273(6) -0.0278(11) 2.321(4) 0.00960(10) Uiso . . 1.000 H H46 1.6212(6) -0.1606(3) 3.1360(10) 0.00960(10) Uiso . . 1.000 H H49 1.61(2) -0.2654(9) 2.610(10) 0.00960(10) Uiso . . 1.000 H H50 1.7530(7) -0.237(2) 2.80(4) 0.00960(10) Uiso . . 1.000 H H51 1.62(2) -0.262(3) 2.93(2) 0.00960(10) Uiso . . 1.000 H H54 1.3112(6) -0.1153(2) 2.3520(10) 0.00960(10) Uiso . . 1.000 H H56 0.9899(6) 0.1052(2) 1.9740(10) 0.00960(10) Uiso . . 1.000 H H57 1.2604(9) 0.0750(3) 2.246(2) 0.00960(10) Uiso . . 1.000 H H58 1.2821(7) 0.0942(2) 2.549(2) 0.00960(10) Uiso . . 1.000 H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S4 O5 . . 1.421(6) yes S4 O6 . . 1.419(5) yes S4 N7 . . 1.621(5) yes S4 C3 . . 1.752(4) yes O10 C9 . . 1.220(6) yes O42 C41 . . 1.198(7) yes N7 C9 . . 1.399(6) yes N11 C9 . . 1.334(7) yes N11 C13 . . 1.458(9) yes N39 C36 . . 1.463(8) yes N39 C41 . . 1.353(7) yes N44 C43 . . 1.338(6) yes N44 C45 . . 1.329(7) yes N52 C47 . . 1.334(7) yes N52 C53 . . 1.336(7) yes N7 H8 . . 0.952(12) no N11 H12 . . 0.951(15) no N39 H40 . . 0.95(3) no C1 C3 . . 1.372(4) no C1 C55 . . 1.374(5) no C3 C30 . . 1.374(5) no C13 C27 . . 1.508(8) no C13 C15 . . 1.505(7) no C15 C18 . . 1.499(10) no C18 C21 . . 1.503(11) no C21 C24 . . 1.500(13) no C24 C27 . . 1.509(9) no C30 C32 . . 1.375(6) no C32 C34 . . 1.373(7) no C34 C35 . . 1.516(7) no C34 C55 . . 1.374(7) no C35 C36 . . 1.466(7) no C41 C43 . . 1.483(7) no C43 C53 . . 1.376(6) no C45 C47 . . 1.389(7) no C47 C48 . . 1.501(7) no C1 H2 . . 0.950(6) no C13 H14 . . 1.000(5) no C15 H16 . . 1.001(10) no C15 H17 . . 1.000(7) no C18 H19 . . 1.000(11) no C18 H20 . . 0.999(8) no C21 H22 . . 0.992(13) no C21 H23 . . 1.001(7) no C24 H25 . . 1.001(14) no C24 H26 . . 1.002(10) no C27 H28 . . 1.001(11) no C27 H29 . . 1.002(8) no C30 H31 . . 0.950(6) no C32 H33 . . 0.947(6) no C35 H57 . . 1.003(10) no C35 H58 . . 0.999(10) no C36 H37 . . 1.000(16) no C36 H38 . . 0.998(13) no C45 H46 . . 0.948(7) no C48 H49 . . 1.03(5) no C48 H50 . . 1.00(6) no C48 H51 . . 1.01(11) no C53 H54 . . 0.950(7) no C55 H56 . . 0.952(6) no _cod_database_code 2100284