data_2200470 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o778 _journal_page_last o780 _publ_section_title ; N-(1-Benzenesulfonyl-4-acetylpyrrol-3-yl)acetamide ; loop_ _publ_author_name 'Grossie, David A' 'Ketcha, Daniel' 'Johyne P. Brooke' 'Scott A. Jones' 'Jonathan G. Grieb' _chemical_name_common ; N-(1-Benzenesulfonyl-4-acetylpyrrol-3-yl)acetamide ; _chemical_formula_moiety 'C14 H14 N2 O4 S' _chemical_formula_sum 'C14 H14 N2 O4 S' _chemical_formula_iupac 'C14 H14 N2 O4 S' _chemical_formula_weight 306.34 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 8.683(3) _cell_length_b 15.159(6) _cell_length_c 11.151(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.06(3) _cell_angle_gamma 90.00 _cell_volume 1467.5(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.387 _diffrn_ambient_temperature 298(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 S1 .98517(5) .17629(3) .83792(5) .05889(18) Uani d . 1 . . S O1 .93276(19) .15396(12) .95467(17) .0774(5) Uani d . 1 . . O O2 .8872(2) .21917(12) .7521(2) .0944(7) Uani d . 1 . . O N1 1.13260(17) .24692(10) .86122(15) .0516(4) Uani d . 1 . . N O31 1.53711(17) .39693(9) 1.02189(13) .0617(4) Uani d . 1 . . O N4 1.36706(17) .43674(9) .80433(12) .0471(3) Uani d . 1 . . N H4 1.4267 .4629 .8555 .071 Uiso calc R 1 . . H O41 1.2689(2) .43983(10) .61630(13) .0684(4) Uani d . 1 . . O C2 1.24228(19) .23761(11) .95045(16) .0475(4) Uani d . 1 . . C H2 1.2472 .1926 1.0070 .071 Uiso calc R 1 . . H C3 1.34327(18) .30666(10) .94124(14) .0415(3) Uani d . 1 . . C C4 1.29258(18) .35993(10) .84127(14) .0411(3) Uani d . 1 . . C C5 1.1646(2) .32135(10) .79181(16) .0478(4) Uani d . 1 . . C H5 1.1092 .3408 .7247 .072 Uiso calc R 1 . . H C11 1.0713(2) .08373(12) .77344(16) .0509(4) Uani d . 1 . . C C12 1.1168(2) .01502(13) .84714(17) .0536(4) Uani d . 1 . . C H12 1.1033 .0184 .9296 .080 Uiso calc R 1 . . H C13 1.1832(3) -.05925(15) .7964(3) .0698(6) Uani d . 1 . . C H13 1.2128 -.1063 .8450 .105 Uiso calc R 1 . . H C14 1.2051(3) -.06354(19) .6755(3) .0852(8) Uani d . 1 . . C H14 1.2494 -.1134 .6421 .128 Uiso calc R 1 . . H C15 1.1615(4) .0060(2) .6033(2) .0933(9) Uani d . 1 . . C H15 1.1781 .0029 .5213 .140 Uiso calc R 1 . . H C16 1.0932(4) .08033(18) .6506(2) .0791(7) Uani d . 1 . . C H16 1.0628 .1269 .6013 .119 Uiso calc R 1 . . H C31 1.4745(2) .32504(10) 1.02240(15) .0457(3) Uani d . 1 . . C C32 1.5292(3) .25336(15) 1.1056(2) .0770(7) Uani d . 1 . . C H32A 1.6148 .2745 1.1531 .115 Uiso calc R 1 . . H H32B 1.5608 .2032 1.0595 .115 Uiso calc R 1 . . H H32C 1.4471 .2365 1.1573 .115 Uiso calc R 1 . . H C41 1.3519(2) .47287(10) .69357(14) .0459(3) Uani d . 1 . . C C42 1.4438(3) .55559(12) .67236(18) .0582(4) Uani d . 1 . . C H42A 1.5010 .5705 .7440 .087 Uiso calc R 1 . . H H42B 1.3751 .6030 .6516 .087 Uiso calc R 1 . . H H42C 1.5137 .5459 .6080 .087 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 S1 .0404(2) .0484(3) .0876(4) -.00822(16) -.0081(2) .0034(2) O1 .0641(9) .0681(9) .1009(12) -.0138(7) .0290(9) -.0085(9) O2 .0587(9) .0641(10) .1586(19) -.0089(7) -.0487(10) .0181(11) N1 .0455(7) .0425(7) .0663(9) -.0081(6) -.0117(6) .0068(6) O31 .0707(8) .0562(7) .0575(8) -.0222(6) -.0152(6) .0084(6) N4 .0550(8) .0444(7) .0414(7) -.0107(6) -.0079(5) .0041(5) O41 .0996(11) .0545(8) .0500(7) -.0083(7) -.0254(7) .0048(6) C2 .0497(8) .0392(7) .0534(9) -.0039(6) -.0067(7) .0044(6) C3 .0434(7) .0401(7) .0408(7) -.0018(6) -.0038(6) .0000(5) C4 .0437(7) .0377(7) .0416(7) -.0013(5) -.0020(6) .0010(5) C5 .0456(8) .0419(8) .0555(9) -.0019(6) -.0100(7) .0048(6) C11 .0473(8) .0502(9) .0550(9) -.0160(7) -.0036(7) .0017(7) C12 .0517(9) .0533(9) .0557(10) -.0067(7) .0007(7) .0029(8) C13 .0623(12) .0574(11) .0900(16) -.0041(9) .0109(11) -.0011(10) C14 .0835(16) .0715(15) .102(2) -.0215(12) .0363(15) -.0222(14) C15 .121(2) .098(2) .0620(13) -.0392(18) .0301(14) -.0196(14) C16 .1033(18) .0766(14) .0574(12) -.0287(14) -.0003(11) .0126(10) C31 .0485(8) .0464(8) .0419(7) -.0063(6) -.0067(6) .0022(6) C32 .0825(14) .0585(11) .0884(16) -.0132(10) -.0423(13) .0202(11) C41 .0559(9) .0393(7) .0422(8) .0036(6) -.0031(6) .0023(6) C42 .0724(12) .0471(9) .0551(10) -.0046(8) -.0001(8) .0110(7) 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 S1 O2 . 1.4255(18) yes S1 O1 . 1.4277(19) yes S1 N1 . 1.6854(15) yes S1 C11 . 1.751(2) yes N1 C2 . 1.372(2) yes N1 C5 . 1.399(2) yes O31 C31 . 1.218(2) yes N4 C41 . 1.355(2) yes N4 C4 . 1.398(2) yes N4 H4 . .86 no O41 C41 . 1.221(2) yes C2 C3 . 1.371(2) yes C2 H2 . .93 no C3 C4 . 1.439(2) yes C3 C31 . 1.468(2) yes C4 C5 . 1.363(2) yes C5 H5 . .93 no C11 C12 . 1.380(3) yes C11 C16 . 1.387(3) yes C12 C13 . 1.390(3) yes C12 H12 . .93 no C13 C14 . 1.366(4) yes C13 H13 . .93 no C14 C15 . 1.375(5) yes C14 H14 . .93 no C15 C16 . 1.383(4) yes C15 H15 . .93 no C16 H16 . .93 no C31 C32 . 1.500(3) yes C32 H32A . .96 no C32 H32B . .96 no C32 H32C . .96 no C41 C42 . 1.507(2) yes C42 H42A . .96 no C42 H42B . .96 no C42 H42C . .96 no