#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/32/2013272.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_2013272 loop_ _publ_author_name 'Parvez, Masood' 'Umbreen, Sumaira' 'Ansari, Farzana Latif' _publ_section_title ; Derivatives of 4-(2-Hydroxylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first o298 _journal_page_last o301 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'C22 H19 N O2 S' _chemical_formula_moiety 'C22 H19 N O2 S' _chemical_formula_sum 'C22 H19 N O2 S' _chemical_formula_weight 361.44 _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 94.437(9) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.973(2) _cell_length_b 16.224(4) _cell_length_c 9.250(3) _cell_measurement_temperature 173(2) _cell_volume 1791.4(8) _diffrn_ambient_temperature 173(2) _exptl_crystal_density_diffrn 1.340 _[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 2013272 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 C1 0.69018(13) 0.08409(10) 0.37331(16) 0.0276(3) Uani d . 1 . . C C2 0.80306(13) 0.05878(10) 0.39202(16) 0.0298(4) Uani d . 1 . . C S3 0.91453(3) 0.12995(3) 0.42612(4) 0.03332(14) Uani d . 1 . . S C4 0.91081(12) 0.19439(10) 0.26106(15) 0.0258(3) Uani d . 1 . . C H4 0.9315 0.2517 0.2929 0.031 Uiso calc R 1 . . H C5 0.79075(12) 0.19788(10) 0.19215(15) 0.0254(3) Uani d . 1 . . C H5A 0.7869 0.2379 0.1111 0.031 Uiso calc R 1 . . H H5B 0.7699 0.1431 0.1515 0.031 Uiso calc R 1 . . H C6 0.70767(12) 0.22256(10) 0.29877(15) 0.0249(3) Uani d . 1 . . C N7 0.65848(10) 0.16807(8) 0.37436(13) 0.0270(3) Uani d . 1 . . N C8 0.60551(15) 0.02496(11) 0.36624(17) 0.0356(4) Uani d . 1 . . C H8 0.5294 0.0418 0.3535 0.043 Uiso calc R 1 . . H C9 0.63128(18) -0.05791(12) 0.37763(19) 0.0454(5) Uani d . 1 . . C H9 0.5730 -0.0978 0.3712 0.054 Uiso calc R 1 . . H C10 0.74195(18) -0.08290(12) 0.39839(19) 0.0450(5) Uani d . 1 . . C H10 0.7595 -0.1398 0.4082 0.054 Uiso calc R 1 . . H C11 0.82705(16) -0.02487(11) 0.40485(17) 0.0379(4) Uani d . 1 . . C H11 0.9028 -0.0425 0.4182 0.046 Uiso calc R 1 . . H C12 0.99582(13) 0.16724(9) 0.15730(16) 0.0256(3) Uani d . 1 . . C C13 0.96555(13) 0.12219(10) 0.03311(17) 0.0315(4) Uani d . 1 . . C H13 0.8897 0.1062 0.0119 0.038 Uiso calc R 1 . . H C14 1.04633(14) 0.10037(11) -0.06055(17) 0.0353(4) Uani d . 1 . . C H14 1.0250 0.0698 -0.1459 0.042 Uiso calc R 1 . . H C15 1.15660(14) 0.12261(11) -0.03077(18) 0.0336(4) Uani d . 1 . . C H15 1.2111 0.1078 -0.0956 0.040 Uiso calc R 1 . . H C16 1.18799(13) 0.16686(10) 0.09443(17) 0.0304(4) Uani d . 1 . . C C17 1.10791(13) 0.18948(10) 0.18856(17) 0.0285(3) Uani d . 1 . . C H17 1.1294 0.2200 0.2739 0.034 Uiso calc R 1 . . H C18 0.68103(12) 0.30969(10) 0.32035(15) 0.0259(3) Uani d . 1 . . C C19 0.73321(14) 0.37229(10) 0.24504(17) 0.0317(4) Uani d . 1 . . C H19 0.7819 0.3574 0.1730 0.038 Uiso calc R 1 . . H C20 0.71591(14) 0.45478(11) 0.27241(18) 0.0360(4) Uani d . 1 . . C H20 0.7521 0.4959 0.2199 0.043 Uiso calc R 1 . . H C21 0.64493(15) 0.47677(11) 0.37760(19) 0.0382(4) Uani d . 1 . . C H21 0.6335 0.5334 0.3983 0.046 Uiso calc R 1 . . H C22 0.59088(14) 0.41730(11) 0.45220(18) 0.0356(4) Uani d . 1 . . C H22 0.5420 0.4333 0.5233 0.043 Uiso calc R 1 . . H C23 0.60698(13) 0.33411(10) 0.42478(16) 0.0290(4) Uani d . 1 . . C O24 0.55363(10) 0.27899(8) 0.50447(12) 0.0354(3) Uani d . 1 . . O H24 0.5718 0.2310 0.4815 0.053 Uiso calc R 1 . . H O25 1.29948(9) 0.18624(8) 0.11383(13) 0.0420(3) Uani d . 1 . . O C26 1.34418(15) 0.21132(12) 0.2539(2) 0.0410(4) Uani d . 1 . . C H26A 1.4257 0.2171 0.2541 0.049 Uiso calc R 1 . . H H26B 1.3264 0.1698 0.3255 0.049 Uiso calc R 1 . . H H26C 1.3113 0.2643 0.2785 0.049 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 C1 0.0303(8) 0.0327(9) 0.0200(7) 0.0024(7) 0.0025(6) 0.0013(6) C2 0.0323(9) 0.0374(9) 0.0198(7) 0.0056(7) 0.0039(6) 0.0015(6) S3 0.0248(2) 0.0517(3) 0.0231(2) 0.00411(18) -0.00084(15) 0.00421(17) C4 0.0238(8) 0.0320(8) 0.0218(7) 0.0020(6) 0.0027(6) -0.0022(6) C5 0.0247(8) 0.0316(8) 0.0200(7) 0.0040(6) 0.0021(6) -0.0010(6) C6 0.0214(7) 0.0337(9) 0.0192(7) 0.0026(6) -0.0016(5) 0.0001(6) N7 0.0227(7) 0.0332(7) 0.0248(6) 0.0028(5) 0.0015(5) 0.0008(6) C8 0.0365(10) 0.0405(10) 0.0299(9) -0.0035(8) 0.0021(7) 0.0006(7) C9 0.0627(13) 0.0383(11) 0.0352(10) -0.0119(9) 0.0040(8) -0.0031(8) C10 0.0713(14) 0.0326(10) 0.0317(9) 0.0079(9) 0.0081(9) 0.0006(8) C11 0.0459(11) 0.0417(10) 0.0267(8) 0.0149(8) 0.0061(7) 0.0014(7) C12 0.0254(8) 0.0268(8) 0.0250(8) 0.0033(6) 0.0044(6) 0.0003(6) C13 0.0268(8) 0.0390(10) 0.0288(8) 0.0006(7) 0.0029(6) -0.0066(7) C14 0.0376(10) 0.0414(10) 0.0271(8) 0.0045(8) 0.0038(7) -0.0075(7) C15 0.0341(9) 0.0390(10) 0.0291(8) 0.0062(7) 0.0119(7) 0.0006(7) C16 0.0255(8) 0.0336(9) 0.0327(9) 0.0001(7) 0.0074(6) 0.0029(7) C17 0.0280(8) 0.0312(9) 0.0266(8) -0.0006(7) 0.0040(6) -0.0033(7) C18 0.0224(8) 0.0331(9) 0.0217(7) 0.0067(6) -0.0010(6) 0.0011(6) C19 0.0334(9) 0.0354(9) 0.0264(8) 0.0038(7) 0.0034(6) 0.0010(7) C20 0.0373(9) 0.0331(9) 0.0377(9) 0.0028(7) 0.0036(7) 0.0041(7) C21 0.0390(10) 0.0326(9) 0.0422(10) 0.0099(8) -0.0015(8) -0.0027(8) C22 0.0327(9) 0.0400(10) 0.0345(9) 0.0118(7) 0.0049(7) -0.0039(8) C23 0.0234(8) 0.0386(9) 0.0248(8) 0.0050(7) 0.0004(6) 0.0019(7) O24 0.0312(6) 0.0401(7) 0.0362(6) 0.0060(5) 0.0122(5) 0.0017(5) O25 0.0250(6) 0.0590(8) 0.0432(7) -0.0044(6) 0.0102(5) -0.0079(6) C26 0.0275(9) 0.0489(11) 0.0464(11) -0.0025(8) 0.0014(8) 0.0012(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 C1 C8 . 1.394(2) n C1 C2 . 1.410(2) n C1 N7 . 1.414(2) y C2 C11 . 1.390(2) n C2 S3 . 1.775(2) y S3 C4 . 1.848(2) y C4 C12 . 1.517(2) n C4 C5 . 1.528(2) n C4 H4 . 1.0000 n C5 C6 . 1.508(2) n C5 H5A . 0.9900 n C5 H5B . 0.9900 n C6 N7 . 1.297(2) y C6 C18 . 1.466(2) n C8 C9 . 1.382(3) n C8 H8 . 0.9500 n C9 C10 . 1.385(3) n C9 H9 . 0.9500 n C10 C11 . 1.385(3) n C10 H10 . 0.9500 n C11 H11 . 0.9500 n C12 C13 . 1.386(2) n C12 C17 . 1.398(2) n C13 C14 . 1.393(2) n C13 H13 . 0.9500 n C14 C15 . 1.376(2) n C14 H14 . 0.9500 n C15 C16 . 1.389(2) n C15 H15 . 0.9500 n C16 O25 . 1.370(2) n C16 C17 . 1.393(2) n C17 H17 . 0.9500 n C18 C19 . 1.405(2) n C18 C23 . 1.417(2) n C19 C20 . 1.381(2) n C19 H19 . 0.9500 n C20 C21 . 1.387(2) n C20 H20 . 0.9500 n C21 C22 . 1.377(3) n C21 H21 . 0.9500 n C22 C23 . 1.390(2) n C22 H22 . 0.9500 n C23 O24 . 1.351(2) y O24 H24 . 0.8400 n O25 C26 . 1.422(2) n C26 H26A . 0.9800 n C26 H26B . 0.9800 n C26 H26C . 0.9800 n