#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014720.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_2014720 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first o41 _journal_page_last o44 _publ_section_title ; Two carbamoyl-substituted dihydropyrimidines: potential mimics of dihydropyridine calcium channel blockers ; loop_ _publ_author_name 'K. Ravikumar' 'B. Sridhar' _chemical_formula_moiety 'C13 H15 N3 O S, H2 O' _chemical_formula_sum 'C13 H17 N3 O2 S' _chemical_formula_iupac 'C13 H15 N3 O S, H2 O' _chemical_formula_weight 279.36 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.0116(3) _cell_length_b 8.9507(6) _cell_length_c 16.0882(11) _cell_angle_alpha 86.0950(10) _cell_angle_beta 84.8410(10) _cell_angle_gamma 78.2410(10) _cell_volume 702.75(8) _cell_formula_units_Z 2 _cell_measurement_temperature 273(2) _exptl_crystal_density_diffrn 1.32 _diffrn_ambient_temperature 273(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 S1 0.27882(9) 0.80405(4) 0.51855(2) 0.04755(14) Uani d . 1 . . S N1 0.3380(2) 0.98831(14) 0.38552(7) 0.0397(3) Uani d . 1 . . N H1N 0.4508 1.0209 0.4136 0.048 Uiso calc R 1 . . H C2 0.2771(3) 1.06121(15) 0.30772(8) 0.0354(3) Uani d . 1 . . C C3 0.1503(3) 0.99441(15) 0.25557(8) 0.0342(3) Uani d . 1 . . C C4 0.0663(3) 0.84337(16) 0.28020(8) 0.0361(3) Uani d . 1 . . C H4 -0.1250 0.8533 0.2682 0.043 Uiso calc R 1 . . H N5 0.0839(3) 0.80925(14) 0.37017(7) 0.0414(3) Uani d . 1 . . N H5N -0.0078 0.7443 0.3936 0.050 Uiso calc R 1 . . H C6 0.2295(3) 0.87017(16) 0.41850(8) 0.0370(3) Uani d . 1 . . C C7 0.2370(3) 0.71526(16) 0.22954(9) 0.0392(3) Uani d . 1 . . C C8 0.4744(3) 0.62708(19) 0.25705(12) 0.0524(4) Uani d . 1 . . C H8 0.5327 0.6446 0.3081 0.063 Uiso calc R 1 . . H C9 0.6271(4) 0.5121(2) 0.20875(15) 0.0679(5) Uani d . 1 . . C H9 0.7871 0.4530 0.2277 0.081 Uiso calc R 1 . . H C10 0.5432(5) 0.4854(2) 0.13347(14) 0.0724(6) Uani d . 1 . . C H10 0.6454 0.4080 0.1015 0.087 Uiso calc R 1 . . H C11 0.3093(5) 0.5728(2) 0.10550(12) 0.0720(6) Uani d . 1 . . C H11 0.2534 0.5552 0.0541 0.086 Uiso calc R 1 . . H C12 0.1546(4) 0.6872(2) 0.15304(10) 0.0554(4) Uani d . 1 . . C H12 -0.0053 0.7457 0.1336 0.067 Uiso calc R 1 . . H C21 0.3578(4) 1.21356(18) 0.29560(10) 0.0470(3) Uani d . 1 . . C H21A 0.2913 1.2639 0.2447 0.070 Uiso calc R 1 . . H H21B 0.5534 1.1998 0.2924 0.070 Uiso calc R 1 . . H H21C 0.2805 1.2748 0.3419 0.070 Uiso calc R 1 . . H C31 0.0790(3) 1.05908(15) 0.17068(8) 0.0353(3) Uani d . 1 . . C O32 -0.1512(2) 1.06625(14) 0.14737(7) 0.0526(3) Uani d . 1 . . O N33 0.2787(2) 1.10168(15) 0.12043(7) 0.0415(3) Uani d . 1 . . N H33N 0.4381 1.0912 0.1385 0.050 Uiso calc R 1 . . H C34 0.2366(3) 1.1651(2) 0.03617(9) 0.0524(4) Uani d . 1 . . C H34A 0.1036 1.2589 0.0382 0.079 Uiso calc R 1 . . H H34B 0.1724 1.0937 0.0050 0.079 Uiso calc R 1 . . H H34C 0.4062 1.1848 0.0096 0.079 Uiso calc R 1 . . H O1W 0.8083(3) 0.56801(18) 0.43422(11) 0.0712(4) Uani d D 1 . . O H1W 0.672(6) 0.611(4) 0.469(2) 0.161(16) Uiso d D 1 . . H H2W 0.844(7) 0.476(2) 0.452(2) 0.131(12) Uiso d D 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 S1 0.0653(3) 0.0488(2) 0.0318(2) -0.01859(18) -0.00912(16) 0.00317(14) N1 0.0474(6) 0.0451(6) 0.0313(5) -0.0186(5) -0.0093(5) 0.0003(5) C2 0.0362(6) 0.0383(6) 0.0323(6) -0.0095(5) -0.0031(5) 0.0002(5) C21 0.0622(9) 0.0428(8) 0.0407(7) -0.0203(7) -0.0089(6) 0.0002(6) C3 0.0311(6) 0.0389(6) 0.0331(6) -0.0081(5) -0.0035(5) -0.0003(5) C31 0.0308(6) 0.0391(7) 0.0360(6) -0.0055(5) -0.0069(5) -0.0021(5) O32 0.0320(5) 0.0764(8) 0.0505(6) -0.0124(5) -0.0131(4) 0.0060(5) N33 0.0342(6) 0.0582(7) 0.0335(6) -0.0126(5) -0.0084(4) 0.0055(5) C34 0.0570(9) 0.0655(10) 0.0350(7) -0.0143(8) -0.0078(6) 0.0078(7) C4 0.0353(6) 0.0443(7) 0.0320(6) -0.0146(5) -0.0051(5) -0.0007(5) N5 0.0490(7) 0.0484(7) 0.0318(6) -0.0231(5) -0.0021(5) 0.0010(5) C6 0.0396(7) 0.0402(7) 0.0315(6) -0.0088(5) -0.0021(5) -0.0027(5) C7 0.0448(7) 0.0394(7) 0.0367(7) -0.0173(6) -0.0010(5) 0.0003(5) C8 0.0492(8) 0.0493(9) 0.0601(10) -0.0120(7) -0.0075(7) -0.0030(7) C9 0.0564(10) 0.0506(10) 0.0914(15) -0.0049(8) 0.0065(10) 0.0007(9) C10 0.0948(15) 0.0521(10) 0.0652(12) -0.0142(10) 0.0271(11) -0.0117(9) C11 0.1112(17) 0.0625(11) 0.0417(9) -0.0176(11) 0.0057(10) -0.0116(8) C12 0.0748(11) 0.0556(9) 0.0368(8) -0.0129(8) -0.0079(7) -0.0041(7) O1W 0.0640(8) 0.0603(8) 0.0913(11) -0.0215(7) -0.0097(8) 0.0136(8) 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 S1 C6 . 1.6982(14) ? N1 C6 . 1.3422(18) y N1 C2 . 1.4008(16) y N1 H1N . 0.8600 ? C2 C3 . 1.3358(18) y C2 C21 . 1.4952(19) ? C21 H21A . 0.9600 ? C21 H21B . 0.9600 ? C21 H21C . 0.9600 ? C3 C31 . 1.4912(17) ? C3 C4 . 1.5137(18) y C31 O32 . 1.2326(16) y C31 N33 . 1.3299(18) y N33 C34 . 1.4499(18) ? N33 H33N . 0.8600 ? C34 H34A . 0.9600 ? C34 H34B . 0.9600 ? C34 H34C . 0.9600 ? C4 N5 . 1.4657(16) y C4 C7 . 1.5209(19) ? C4 H4 . 0.9800 ? N5 C6 . 1.3252(18) y N5 H5N . 0.8600 ? C7 C8 . 1.378(2) ? C7 C12 . 1.387(2) ? C8 C9 . 1.389(3) ? C8 H8 . 0.9300 ? C9 C10 . 1.368(3) ? C9 H9 . 0.9300 ? C10 C11 . 1.364(3) ? C10 H10 . 0.9300 ? C11 C12 . 1.383(3) ? C11 H11 . 0.9300 ? C12 H12 . 0.9300 ? O1W H1W . 0.886(18) ? O1W H2W . 0.844(18) ? _cod_database_code 2014720