data_2007074 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 391 _journal_page_last 392 _publ_section_title ; 2-Ac\'etamido-2',4'-dinitrodiph\'enylsulfure ; loop_ _publ_author_name 'Hdii, Fatiha' 'Reboul, Jean-Pierre' 'Barbe, Jacques' 'Siri, Didier' 'Pepe, Gerard' _chemical_formula_sum 'C14 H11 N3 O5 S' _chemical_formula_weight 333.32 _symmetry_cell_setting orthorombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 8.5970(10) _cell_length_b 15.420(2) _cell_length_c 22.449(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00(2) _cell_angle_gamma 90.00 _cell_volume 2976.0(7) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.488 _exptl_crystal_density_meas 1.49(2) _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0438 _refine_ls_wR_factor_obs .0893 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 C1 .3126(3) .4500(2) .49606(10) .0394(6) Uani d . 1 . C C2 .3995(3) .3771(2) .50809(11) .0427(6) Uani d . 1 . C C3 .4702(3) .3355(2) .46102(11) .0429(6) Uani d . 1 . C C4 .4550(3) .3643(2) .40290(12) .0475(7) Uani d . 1 . C C5 .3678(3) .4369(2) .39171(11) .0418(6) Uani d . 1 . C C6 .2929(3) .4830(2) .43744(9) .0360(6) Uani d . 1 . C N7 .2382(3) .4919(2) .54649(9) .0522(6) Uani d . 1 . N O8 .1442(3) .5501(2) .53803(9) .0760(7) Uani d . 1 . O O9 .2704(3) .46598(14) .59677(8) .0775(7) Uani d . 1 . O N10 .5622(3) .2574(2) .47284(13) .0585(7) Uani d . 1 . N O11 .5719(3) .23159(15) .52456(11) .0829(8) Uani d . 1 . O O12 .6221(3) .2206(2) .43051(11) .0867(8) Uani d . 1 . O S13 .17768(8) .57585(4) .42303(3) .0444(2) Uani d . 1 . S C14 .2099(3) .5924(2) .34584(10) .0384(6) Uani d . 1 . C C15 .3013(3) .6619(2) .32818(13) .0503(7) Uani d . 1 . C C16 .3265(4) .6793(2) .26894(12) .0544(7) Uani d . 1 . C C17 .2588(4) .6280(2) .22643(12) .0514(7) Uani d . 1 . C C18 .1648(3) .5589(2) .24272(11) .0448(7) Uani d . 1 . C C19 .1353(3) .5412(2) .30184(10) .0352(6) Uani d . 1 . C N20 .0367(3) .47442(14) .32136(9) .0411(5) Uani d . 1 . N C21 -.0219(3) .4063(2) .28925(11) .0425(6) Uani d . 1 . C C22 -.1253(4) .3481(2) .3248(2) .0556(8) Uani d . 1 . C O23 .0091(3) .39261(12) .23804(8) .0642(6) Uani d . 1 . O H2 .422(3) .3565(16) .5478(11) .050 Uiso d . 1 . H H4 .506(3) .3235(16) .3754(11) .050 Uiso d . 1 . H H5 .364(3) .4550(15) .3501(11) .050 Uiso d . 1 . H H15 .354(3) .6929(16) .3593(11) .050 Uiso d . 1 . H H16 .397(3) .7233(15) .2561(11) .050 Uiso d . 1 . H H17 .286(3) .6406(17) .1926(11) .050 Uiso d . 1 . H H18 .114(3) .5277(17) .2193(11) .050 Uiso d . 1 . H H20 .013(3) .4791(16) .3595(11) .050 Uiso d . 1 . H H221 -.097(3) .3388(16) .3674(12) .050 Uiso d . 1 . H H222 -.206(3) .3665(19) .3227(12) .050 Uiso d . 1 . H H223 -.146(3) .2930(18) .3099(11) .050 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 C1 .042(2) .0462(14) .0299(13) -.0128(12) .0007(11) -.0020(10) C2 .045(2) .048(2) .0349(14) -.0160(13) -.0026(12) .0057(12) C3 .0330(15) .049(2) .047(2) -.0038(12) -.0007(12) .0090(12) C4 .043(2) .054(2) .046(2) .0103(13) .0043(13) -.0031(13) C5 .042(2) .056(2) .0270(13) .0083(13) .0078(10) .0031(11) C6 .0320(14) .0509(14) .0252(12) -.0055(11) .0054(9) -.0044(10) N7 .063(2) .064(2) .0302(13) -.0166(14) .0073(11) -.0061(11) O8 .090(2) .096(2) .0420(12) .0257(15) .0110(11) -.0110(11) O9 .129(2) .0785(15) .0255(10) .0016(15) .0043(12) .0005(10) N10 .052(2) .052(2) .071(2) .0087(13) -.0082(13) .0058(14) O11 .099(2) .072(2) .078(2) .0148(14) -.0131(14) .0237(13) O12 .093(2) .081(2) .086(2) .0426(15) .0032(15) .0051(14) S13 .0530(4) .0477(4) .0324(3) .0080(3) -.0001(3) -.0102(3) C14 .0377(15) .0453(15) .0322(13) .0067(11) -.0060(10) -.0065(10) C15 .054(2) .045(2) .052(2) -.0030(14) -.0082(14) .0000(13) C16 .063(2) .046(2) .054(2) .000(2) -.001(2) .0126(14) C17 .060(2) .053(2) .041(2) .013(2) .0037(15) .0122(14) C18 .048(2) .051(2) .0352(15) .0053(14) -.0074(12) -.0024(11) C19 .0326(14) .0398(14) .0331(13) .0094(11) -.0009(10) -.0020(10) N20 .0451(13) .0463(13) .0319(11) -.0035(11) -.0022(10) -.0102(10) C21 .040(2) .049(2) .0390(15) .0039(12) -.0048(12) -.0070(12) C22 .046(2) .052(2) .068(2) -.007(2) .001(2) -.007(2) O23 .093(2) .0589(12) .0403(12) -.0089(12) -.0014(11) -.0164(9) 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 C2 . 1.376(3) yes C1 C6 . 1.421(3) yes C1 N7 . 1.452(3) yes C2 C3 . 1.378(4) yes C3 C4 . 1.385(4) yes C3 N10 . 1.464(3) yes C4 C5 . 1.370(4) yes C5 C6 . 1.405(3) yes C6 S13 . 1.771(3) yes N7 O9 . 1.229(3) yes N7 O8 . 1.222(3) yes N10 O11 . 1.230(3) yes N10 O12 . 1.221(3) yes S13 C14 . 1.773(2) yes C14 C15 . 1.388(4) yes C14 C19 . 1.417(3) yes C15 C16 . 1.374(4) yes C16 C17 . 1.369(4) yes C17 C18 . 1.386(4) yes C18 C19 . 1.378(3) yes C19 N20 . 1.404(3) yes N20 C21 . 1.370(3) yes C21 O23 . 1.199(3) yes C21 C22 . 1.494(4) yes