#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200910.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_2200910 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o288 _journal_page_last o289 _publ_section_title ; 2-(N-Phenylacetamido)-6H-1,3-thiazin-6-one ; _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 'Evain, Michel' 'Landreau, Cyrille' 'Deniaud, David' 'Reliquet, Alain' 'Meslin, Jean Claude' _chemical_formula_moiety 'C12 H10 N2 O2 S1' _chemical_formula_sum 'C12 H10 N2 O2 S' _[local]_cod_chemical_formula_sum_orig 'C12 H10 N2 O2 S1' _chemical_formula_iupac 'C12 H10 N2 O2 S1' _chemical_formula_weight 246.3 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 6.0696(5) _cell_length_b 18.0716(9) _cell_length_c 10.8780(8) _cell_angle_alpha 90 _cell_angle_beta 99.579(10) _cell_angle_gamma 90 _cell_volume 1176.54(15) _cell_formula_units_Z 4 _cell_measurement_temperature 300 _exptl_crystal_density_diffrn 1.39 _diffrn_ambient_temperature 300 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 .22543(6) .733745(17) .58282(3) .05627(14) Uani d . 1 . . S C2 .2524(2) .63925(6) .61524(11) .0442(4) Uani d . 1 . . C N3 .37751(19) .59342(6) .56705(9) .0518(4) Uani d . 1 . . N C4 .5097(3) .61647(8) .48423(13) .0599(5) Uani d . 1 . . C C5 .5336(2) .68528(8) .44156(13) .0578(5) Uani d . 1 . . C C6 .4144(2) .74718(7) .47600(12) .0520(4) Uani d . 1 . . C O1 .42375(19) .81081(5) .43808(10) .0698(4) Uani d . 1 . . O N7 .12890(17) .60939(5) .70061(9) .0460(3) Uani d . 1 . . N C8 -.0078(2) .65187(8) .76539(13) .0556(5) Uani d . 1 . . C C9 -.0940(3) .61469(11) .8707(2) .0772(7) Uani d . 1 . . C O2 -.0488(2) .71535(6) .73850(11) .0824(5) Uani d . 1 . . O C10 .1646(2) .53204(6) .73286(11) .0432(4) Uani d . 1 . . C C11 .3467(2) .51184(7) .81798(12) .0501(4) Uani d . 1 . . C C12 .3742(2) .43867(7) .85436(13) .0574(5) Uani d . 1 . . C C13 .2189(3) .38676(7) .80678(13) .0581(5) Uani d . 1 . . C C14 .0388(3) .40703(8) .72054(14) .0664(5) Uani d . 1 . . C C15 .0100(2) .48024(8) .68232(13) .0602(5) Uani d . 1 . . C H9a .029(4) .6001(13) .931(2) .1225 Uiso d . 1 . . H H9b -.191(4) .6503(13) .8996(19) .1225 Uiso d . 1 . . H H9c -.162(4) .5693(13) .843(2) .1225 Uiso d . 1 . . H H4 .5997 .5788 .4509 .0916 Uiso d . 1 . . H H5 .6408 .6901 .3839 .0883 Uiso d . 1 . . H H11 .4562 .5491 .8529 .0745 Uiso d . 1 . . H H12 .5051 .4234 .9141 .0850 Uiso d . 1 . . H H13 .2362 .3352 .8337 .0879 Uiso d . 1 . . H H14 -.0701 .3691 .6866 .0979 Uiso d . 1 . . H H15 -.1174 .4949 .6199 .0872 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 _atom_site_aniso_type_symbol S1 .0719(3) .03283(19) .0679(2) .00403(14) .02273(17) .00298(13) S C2 .0508(7) .0347(6) .0463(6) .0018(5) .0060(5) -.0004(5) C N3 .0678(7) .0375(6) .0531(6) .0081(5) .0188(5) .0011(4) N C4 .0733(9) .0532(8) .0568(8) .0114(7) .0216(7) .0029(6) C C5 .0656(9) .0537(8) .0574(8) -.0010(6) .0198(6) .0013(6) C C6 .0560(8) .0429(7) .0557(7) -.0096(6) .0050(6) .0008(5) C O1 .0834(7) .0426(6) .0867(7) -.0115(5) .0237(6) .0092(4) O N7 .0524(6) .0328(5) .0541(6) .0032(4) .0126(4) .0006(4) N C8 .0553(8) .0439(8) .0707(8) .0050(6) .0198(6) -.0003(6) C C9 .0763(12) .0592(10) .1096(14) .0034(8) .0545(10) .0037(9) C O2 .1000(9) .0516(6) .1069(8) .0312(6) .0498(7) .0156(6) O C10 .0526(7) .0319(6) .0463(6) .0004(5) .0119(5) -.0010(5) C C11 .0526(7) .0414(7) .0551(7) -.0049(5) .0057(5) -.0007(5) C C12 .0688(8) .0461(7) .0552(7) .0051(6) .0044(6) .0058(6) C C13 .0855(10) .0355(6) .0549(7) .0006(6) .0162(7) .0004(5) C C14 .0836(10) .0401(8) .0722(9) -.0155(7) .0030(8) -.0068(6) C C15 .0665(8) .0429(7) .0650(8) -.0064(6) -.0067(6) -.0009(6) C 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 . . 1.7459(12) no S1 C6 . . 1.7799(15) no C2 N3 . . 1.2921(17) no C2 N7 . . 1.3955(17) no N3 C4 . . 1.3672(19) no C4 C5 . . 1.344(2) no C4 H4 . . .98 no C5 C6 . . 1.416(2) no C5 H5 . . .98 no C6 O1 . . 1.2263(16) no N7 C8 . . 1.4033(18) no N7 C10 . . 1.4486(15) no C8 C9 . . 1.496(3) no C8 O2 . . 1.1997(18) no C9 H9a . . .95(2) no C9 H9b . . .96(2) no C9 H9c . . .94(2) no C10 C11 . . 1.3685(16) no C10 C15 . . 1.3739(18) no C11 C12 . . 1.3824(18) no C11 H11 . . .98 no C12 C13 . . 1.3690(19) no C12 H12 . . .98 no C13 C14 . . 1.367(2) no C13 H13 . . .98 no C14 C15 . . 1.389(2) no C14 H14 . . .98 no C15 H15 . . .98 no _cod_database_code 2200910