#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200137.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_2200137 loop_ _publ_author_name 'Zerzouf, A.' 'El Meslouhi, H.' 'Salem, M.' 'Essassi, E. M.' 'Pierrot, M.' _publ_section_title ; Methyl (3-hydroxy-4-oxo-2-phenyl-1,5-benzothiazepin-5-yl)acetate ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o362 _journal_page_last o363 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C18 H17 N O4 S' _chemical_formula_moiety 'C18 H17 N O4 S' _chemical_formula_sum 'C18 H17 N O4 S' _chemical_formula_weight 343.401 _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 90.000(4) _cell_angle_beta 151.086(3) _cell_angle_gamma 90.000(10) _cell_formula_units_Z 4 _cell_length_a 13.6308(8) _cell_length_b 15.1336(9) _cell_length_c 16.1540(10) _cell_measurement_temperature 298 _cell_volume 1611.2(2) _exptl_crystal_density_diffrn 1.416 _[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 The following automatic conversions were performed: '_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value 24 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2200137 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z '-X,+Y+ 1/2,-Z+ 1/2' '+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_occupancy S1 .043323(18) .376328(8) -.016113(15) .09284(7) Uani 1.00 O18 -.01596(4) .32975(2) -.30649(4) .08259(17) Uani 1.00 O19 .29436(5) .43419(2) -.05234(4) .09537(18) Uani 1.00 O22 .67789(5) .30762(2) .20966(4) .1256(2) Uani 1.00 O23 .84397(5) .43524(2) .34720(4) .1122(2) Uani 1.00 N5 .41618(5) .35605(2) .14507(4) .06322(19) Uani 1.00 C2 -.07943(6) .36288(3) -.20796(5) .0685(2) Uani 1.00 C3 .07045(6) .32628(3) -.16231(5) .0662(2) Uani 1.00 C4 .26885(6) .37712(3) -.01795(5) .0697(2) Uani 1.00 C6 .39450(6) .29014(3) .19221(5) .0694(2) Uani 1.00 C7 .54413(7) .22635(3) .31138(6) .0874(3) Uani 1.00 C8 .53301(8) .16520(3) .36676(6) .1089(3) Uani 1.00 C9 .37105(9) .16700(3) .30134(7) .1261(3) Uani 1.00 C10 .21874(7) .22834(3) .17918(6) .1045(3) Uani 1.00 C11 .22828(6) .29122(3) .12267(5) .0748(2) Uani 1.00 C12 -.17461(6) .44937(3) -.30402(5) .0689(2) Uani 1.00 C13 -.08121(7) .53048(3) -.22189(6) .0922(3) Uani 1.00 C14 -.17508(9) .60806(3) -.31654(8) .1468(3) Uani 1.00 C15 -.36056(9) .60541(4) -.49229(8) .1517(4) Uani 1.00 C16 -.45319(7) .52573(4) -.57519(6) .1052(3) Uani 1.00 C17 -.36203(6) .44790(3) -.48200(6) .0810(3) Uani 1.00 C20 .61013(6) .40095(3) .27691(5) .0745(2) Uani 1.00 C21 .71033(6) .37427(3) .27050(5) .0656(2) Uani 1.00 C24 .95452(8) .41952(3) .35279(7) .1240(3) Uani 1.00 H2 -.18663 .32026 -.28222 .05276 Uiso 1.00 H3 .09793 .26565 -.12860 .05190 Uiso 1.00 H7 .65520 .22464 .35500 .06208 Uiso 1.00 H8 .63868 .12210 .45140 .07114 Uiso 1.00 H9 .36277 .12497 .33961 .07850 Uiso 1.00 H10 .10540 .22851 .13281 .07015 Uiso 1.00 H13 .04919 .53296 -.09917 .06338 Uiso 1.00 H14 -.11036 .66396 -.25939 .08474 Uiso 1.00 H15 -.42640 .65904 -.55783 .09155 Uiso 1.00 H16 -.58180 .52358 -.69803 .07708 Uiso 1.00 H17 -.42749 .39217 -.53998 .06170 Uiso 1.00 H18 .04986 .38758 -.28624 .06267 Uiso 1.00 H20A .69835 .38557 .38711 .05748 Uiso 1.00 H20B .58802 .46365 .26043 .05748 Uiso 1.00 H24A 1.04642 .46750 .41072 .08136 Uiso 1.00 H24B .86042 .41502 .23810 .08136 Uiso 1.00 H24C 1.02972 .36540 .41302 .08136 Uiso 1.00 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 .04872(7) .04516(7) .04300(7) .00509(6) .04246(7) .00202(6) O18 .04275(18) .0538(2) .03141(17) .00596(15) .03293(16) -.00048(14) O19 .04561(19) .04791(19) .04614(19) .00379(15) .04120(18) .00991(15) O22 .0573(2) .0458(2) .0696(2) -.00760(17) .0565(2) -.01519(18) O23 .0495(2) .0456(2) .0631(2) -.01029(16) .0509(2) -.01049(17) N5 .02961(19) .0412(2) .02628(19) -.00350(15) .02420(18) -.00141(15) C2 .0335(2) .0326(2) .0329(2) -.00331(18) .0297(2) -.00450(18) C3 .0343(2) .0335(2) .0288(2) .00331(18) .0279(2) .00090(18) C4 .0338(2) .0346(2) .0340(2) .00502(19) .0309(2) .00359(19) C6 .0387(2) .0336(2) .0277(2) -.00261(19) .0292(2) -.00270(18) C7 .0434(3) .0486(3) .0361(3) .0060(2) .0338(3) .0060(2) C8 .0613(3) .0502(3) .0411(3) .0117(3) .0431(3) .0134(2) C9 .0744(4) .0492(3) .0514(3) -.0061(3) .0558(3) .0029(3) C10 .0580(3) .0466(3) .0460(3) -.0086(2) .0475(3) -.0050(2) C11 .0404(3) .0353(2) .0324(2) -.0042(2) .0326(2) -.00441(19) C12 .0322(2) .0336(2) .0354(2) .00140(19) .0310(2) -.00038(19) C13 .0468(3) .0372(3) .0462(3) .0000(2) .0424(3) .0002(2) C14 .0792(4) .0359(3) .0813(4) .0035(3) .0753(4) .0039(3) C15 .0791(4) .0572(4) .0790(4) .0314(3) .0744(4) .0326(3) C16 .0472(3) .0783(4) .0441(3) .0229(3) .0410(3) .0200(3) C17 .0364(3) .0512(3) .0375(3) .0035(2) .0331(3) .0002(2) C20 .0339(2) .0454(3) .0330(3) -.0064(2) .0288(2) -.0070(2) C21 .0295(2) .0366(2) .0296(2) .0014(2) .0248(2) .0017(2) C24 .0546(3) .0633(3) .0663(4) .0043(3) .0556(3) .0085(3) 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 S1 C2 . . 1.8350(4) ? S1 C11 . . 1.7738(4) ? O18 C3 . . 1.4184(4) ? O19 C4 . . 1.2304(5) ? O22 C21 . . 1.1908(5) ? O23 C21 . . 1.3243(5) ? O23 C24 . . 1.4482(5) ? N5 C4 . . 1.3457(5) ? N5 C6 . . 1.4339(5) ? N5 C20 . . 1.4594(5) ? C2 C3 . . 1.5450(5) ? C2 C12 . . 1.5098(6) ? C3 C4 . . 1.5176(6) ? C6 C7 . . 1.3870(6) ? C6 C11 . . 1.3929(5) ? C7 C8 . . 1.3847(7) ? C8 C9 . . 1.3809(7) ? C9 C10 . . 1.3761(7) ? C10 C11 . . 1.4013(6) ? C12 C13 . . 1.3896(6) ? C12 C17 . . 1.3908(6) ? C13 C14 . . 1.3887(6) ? C14 C15 . . 1.3739(7) ? C15 C16 . . 1.3718(8) ? C16 C17 . . 1.3867(7) ? C20 C21 . . 1.5121(6) ?