#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007071.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_2007071 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 367 _journal_page_last 368 _publ_section_title ; 8-Acetyl-4-methyl-9-phenylthio-7,8,9,10-tetrahydro-7,8-benzocoumarin ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Chinnakali, Kandasamy' 'Fun, Hoong-Kun' 'Sriraghavan, Kamaraj' 'Ramakrishnan, Vaylakkavoor T.' _chemical_formula_moiety 'C22 H20 O4 S1' _chemical_formula_sum 'C22 H20 O4 S' _chemical_formula_weight 380.44 _symmetry_cell_setting Monoclinic 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' _cell_length_a 9.3028(10) _cell_length_b 8.5506(6) _cell_length_c 23.960(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.636(8) _cell_angle_gamma 90.00 _cell_volume 1889.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.338 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .040 _refine_ls_wR_factor_obs .111 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 S .13988(5) .85105(5) .26928(2) .05153(13) Uani d . 1 . S O1 -.12953(10) .90428(13) .08229(4) .0448(2) Uani d . 1 . O C2 -.2285(2) .8586(2) .03700(7) .0481(3) Uani d . 1 . C C3 -.1713(2) .7848(2) -.00928(7) .0537(4) Uani d . 1 . C C4 -.0297(2) .7562(2) -.00938(6) .0500(4) Uani d . 1 . C C5 .2230(2) .7907(2) .04248(7) .0522(4) Uani d . 1 . C C6 .3113(2) .8449(2) .08854(7) .0512(4) Uani d . 1 . C C7 .25424(15) .9151(2) .13361(6) .0410(3) Uani d . 1 . C C8 .10485(14) .9336(2) .13140(5) .0374(3) Uani d . 1 . C C9 .01728(14) .8796(2) .08352(6) .0386(3) Uani d . 1 . C C10 .0716(2) .8067(2) .03864(6) .0430(3) Uani d . 1 . C O11 -.35452(12) .8824(2) .04057(6) .0620(3) Uani d . 1 . O C12 .3562(2) .9678(2) .18408(7) .0474(3) Uani d . 1 . C C13 .2906(2) 1.0847(2) .22068(6) .0428(3) Uani d . 1 . C C14 .1395(2) 1.0370(2) .23224(6) .0397(3) Uani d . 1 . C C15 .0371(2) 1.0160(2) .17727(6) .0408(3) Uani d . 1 . C C16 .0253(3) .6752(3) -.05791(9) .0704(5) Uani d . 1 . C C17 .2648(2) .8727(2) .33140(6) .0404(3) Uani d . 1 . C C18 .2956(2) 1.0143(2) .35898(6) .0482(3) Uani d . 1 . C C19 .3906(2) 1.0177(2) .40888(7) .0534(4) Uani d . 1 . C C20 .4518(2) .8811(2) .43173(7) .0548(4) Uani d . 1 . C C21 .4200(2) .7406(2) .40523(7) .0533(4) Uani d . 1 . C C22 .3276(2) .7358(2) .35458(6) .0457(3) Uani d . 1 . C O23 .27781(12) 1.23133(12) .18957(4) .0488(3) Uani d . 1 . O C24 .2827(2) 1.3641(2) .21984(7) .0518(4) Uani d . 1 . C O25 .2898(2) 1.3660(2) .27043(5) .0684(4) Uani d . 1 . O C26 .2778(4) 1.5042(3) .18256(12) .0836(7) Uani d . 1 . C H3 -.239(2) .758(2) -.0394(8) .063(5) Uiso d . 1 . H H5 .265(2) .746(2) .0125(8) .058(5) Uiso d . 1 . H H6 .420(2) .840(2) .0908(8) .062(5) Uiso d . 1 . H H12A .386(2) .878(2) .2085(8) .056(5) Uiso d . 1 . H H12B .445(2) 1.023(2) .1738(8) .062(5) Uiso d . 1 . H H13 .3552(18) 1.1052(19) .2540(7) .044(4) Uiso d . 1 . H H14 .0985(16) 1.1114(19) .2546(6) .038(4) Uiso d . 1 . H H15B .0040(18) 1.121(2) .1641(7) .047(4) Uiso d . 1 . H H15A -.0502(19) .963(2) .1841(6) .047(4) Uiso d . 1 . H H16A -.049(3) .648(3) -.0843(11) .082(7) Uiso d . 1 . H H16B .095(3) .736(3) -.0727(10) .086(7) Uiso d . 1 . H H16C .074(3) .585(3) -.0465(10) .088(8) Uiso d . 1 . H H18 .253(2) 1.108(2) .3432(8) .060(5) Uiso d . 1 . H H19 .408(2) 1.120(3) .4269(8) .069(6) Uiso d . 1 . H H20 .5160(19) .881(2) .4658(8) .055(5) Uiso d . 1 . H H21 .459(2) .646(2) .4213(9) .070(6) Uiso d . 1 . H H22 .3045(18) .635(2) .3346(7) .050(4) Uiso d . 1 . H H26A .300(4) 1.587(5) .2049(14) .138(12) Uiso d . 1 . H H26B .176(4) 1.516(4) .1677(15) .149(14) Uiso d . 1 . H H26C .335(5) 1.500(5) .1550(17) .179(17) Uiso 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 S .0597(2) .0450(2) .0466(2) -.0148(2) -.0052(2) .0089(2) O1 .0373(5) .0530(6) .0444(5) .0018(4) .0059(4) -.0029(4) C2 .0472(8) .0434(8) .0519(8) -.0060(6) .0004(6) .0036(6) C3 .0601(9) .0527(9) .0463(8) -.0081(8) -.0004(7) -.0030(7) C4 .0669(10) .0425(7) .0419(7) -.0054(7) .0123(7) -.0007(6) C5 .0540(8) .0518(9) .0547(9) .0064(7) .0220(7) -.0063(7) C6 .0405(7) .0512(9) .0652(10) .0066(7) .0190(7) -.0023(7) C7 .0375(7) .0363(6) .0504(8) .0015(6) .0103(6) .0024(6) C8 .0377(6) .0352(6) .0404(7) .0021(5) .0097(5) .0031(5) C9 .0393(7) .0360(6) .0422(7) .0007(5) .0113(5) .0030(5) C10 .0493(7) .0388(7) .0428(7) -.0004(6) .0134(6) .0006(6) O11 .0424(6) .0691(8) .0723(8) -.0010(5) -.0007(5) -.0031(6) C12 .0352(7) .0460(8) .0608(9) .0005(6) .0054(6) .0013(7) C13 .0436(7) .0396(7) .0440(7) -.0040(6) .0015(6) .0050(6) C14 .0434(7) .0386(7) .0372(6) .0002(6) .0050(5) .0029(5) C15 .0369(6) .0473(8) .0385(7) .0056(6) .0060(5) .0005(6) C16 .0863(14) .0772(14) .0499(10) -.0038(13) .0169(10) -.0166(10) C17 .0433(7) .0421(7) .0363(6) -.0022(6) .0073(5) .0034(5) C18 .0614(9) .0389(7) .0440(7) -.0001(7) .0063(7) .0035(6) C19 .0654(10) .0515(9) .0435(8) -.0050(8) .0082(7) -.0086(7) C20 .0562(9) .0671(10) .0396(8) .0042(8) .0013(7) -.0016(7) C21 .0558(9) .0526(9) .0509(8) .0116(7) .0049(7) .0057(7) C22 .0484(8) .0411(7) .0482(8) .0028(6) .0080(6) -.0007(6) O23 .0648(6) .0366(5) .0454(5) -.0069(5) .0091(5) .0015(4) C24 .0559(9) .0417(8) .0579(9) -.0091(7) .0080(7) -.0049(7) O25 .0878(9) .0589(7) .0566(7) -.0084(7) .0029(6) -.0118(6) C26 .129(2) .0400(10) .084(2) -.0104(12) .022(2) .0036(10) 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 S C17 . 1.7723(15) no S C14 . 1.8209(14) no O1 C9 . 1.378(2) ? O1 C2 . 1.383(2) ? C2 O11 . 1.204(2) ? C2 C3 . 1.438(2) ? C3 C4 . 1.341(2) ? C4 C10 . 1.452(2) ? C4 C16 . 1.501(2) no C5 C6 . 1.366(2) ? C5 C10 . 1.406(2) ? C6 C7 . 1.400(2) ? C7 C8 . 1.393(2) ? C7 C12 . 1.503(2) no C8 C9 . 1.394(2) ? C8 C15 . 1.512(2) no C9 C10 . 1.395(2) ? C12 C13 . 1.511(2) no C13 O23 . 1.455(2) no C13 C14 . 1.525(2) no C14 C15 . 1.530(2) no C17 C18 . 1.390(2) no C17 C22 . 1.391(2) no C18 C19 . 1.390(2) no C19 C20 . 1.380(2) no C20 C21 . 1.373(2) no C21 C22 . 1.391(2) no O23 C24 . 1.345(2) no C24 O25 . 1.205(2) no C24 C26 . 1.491(3) no _cod_database_code 2007071