#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000552.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000552 loop_ _publ_author_name 'Ghosh, M.' 'Das, A. K.' 'Mazumdar, S. K.' 'Bocelli, G.' _publ_section_title ; Structure of 3-tert-butyl-1-[(4-chlorophenyl)sulfonyl]-1-methylurea ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1862 _journal_page_last 1864 _journal_paper_doi 10.1107/S0108270191014658 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C12 H17 Cl N2 O3 S' _chemical_formula_weight 304.8 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.68(3) _cell_angle_beta 95.28(3) _cell_angle_gamma 66.34(4) _cell_formula_units_Z 4 _cell_length_a 13.075(2) _cell_length_b 13.284(3) _cell_length_c 9.924(2) _cell_volume 1534.0(7) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54178 _exptl_absorpt_coefficient_mu 3.54 _exptl_crystal_density_diffrn 1.3197 _exptl_crystal_density_meas 1.33 _exptl_crystal_F_000 640 _cod_data_source_file as0517.cif _cod_data_source_block as0517a _cod_original_cell_volume 1534 _cod_original_formula_sum 'C12 H17 Cl1 N2 O3 S1' _cod_database_code 2000552 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl .82500(10) .03330(10) -1.21700(10) .1069(6) S .76000(10) .32260(10) -.61620(10) .0706(3) N1 .7840(2) .2273(2) -.5223(3) .0674(11) N3 .6011(2) .2474(2) -.4917(3) .0653(10) O1 .6462(2) .3982(2) -.5964(3) .0793(11) O2 .8464(2) .3640(2) -.5834(3) .1008(16) O3 .7422(2) .0752(2) -.5333(3) .0872(11) C1 .7782(2) .2447(2) -.7875(3) .0558(10) C2 .8799(2) .2035(3) -.8536(4) .0671(14) C3 .8953(2) .1363(3) -.9853(3) .0691(13) C4 .8060(3) .1158(3) -.0507(3) .0671(14) C5 .7031(3) .1582(3) -.9883(4) .0647(12) C6 .6888(2) .2226(2) -.8558(3) .0599(11) C7 .7067(2) .1762(2) -.5193(3) .0595(10) C9 .9013(3) .1516(4) -.5130(6) .111(2) C10 .5054(3) .2174(2) -.4851(4) .0686(12) C11 .4058(3) .3282(4) -.4544(7) .125(3) C12 .5195(4) .1557(5) -.3704(6) .122(3) C13 .4879(5) .1484(4) -.6228(5) .125(3) Cl' .86970(10) .68800(10) .64040(10) .0872(4) S' .85480(10) .74580(10) .03470(10) .0559(2) N1' .7251(2) .7738(2) -.0181(2) .0547(8) N3' .7385(2) .5874(2) -.0849(2) .0570(8) O1' .8748(2) .8443(2) .0384(2) .0752(11) O2' .92450(10) .6404(2) -.050(2) .0646(8) O3' .5728(2) .7306(2) -.0227(3) .0820(10) C1' .8593(2) .7270(2) .2048(3) .0476(8) C2' .8946(2) .6193(2) .2301(3) .0553(10) C3' .8970(2) .6075(2) .3638(3) .0642(10) C4' .8642(2) .7038(2) .4709(3) .0613(11) C5' .8294(3) .8087(2) .4458(3) .0663(12) C6' .8262(2) .8221(2) .3121(3) .0607(11) C7' .6721(2) .6952(2) -.0400(3) .0522(10) C9' .6456(3) .8934(3) .0157(5) .0946(16) C10' .7049(3) .4913(2) -.1066(3) .0655(12) C11' .6144(3) .4985(3) -.2150(5) .0943(19) C12' .8105(3) .3864(3) -.1587(5) .100(2) C13' .6647(5) .4891(4) .0305(5) .113(3) H2 .926(4) .208(4) -.822(5) ? H3 .960(4) .108(4) -1.026(6) ? H5 .646(4) .139(4) -1.026(5) ? H6 .615(4) .270(4) -.793(5) ? H1N2 .596(4) .311(4) -.495(5) ? H91 .941(4) .181(4) -.507(5) ? H92 .946(4) .097(3) -.618(4) ? H93 .905(4) .096(4) -.476(5) ? H111 .333(4) .328(3) -.435(4) ? H112 .432(3) .369(3) -.351(4) ? H113 .395(3) .398(3) -.477(4) ? H121 .570(5) .116(5) -.395(7) ? H122 .442(3) .148(3) -.363(4) ? H123 .534(3) .218(3) -.274(4) ? H131 .543(4) .101(4) -.632(5) ? H132 .468(5) .215(5) -.667(7) ? H133 .407(3) .137(3) -.620(4) ? H2' .923(3) .550(3) .144(4) ? H3' .919(3) .544(3) .379(4) ? H5' .813(4) .867(4) .512(5) ? H6' .810(4) .892(4) .291(5) ? H1N2' .807(3) .572(3) -.098(4) ? H91' .683(3) .937(3) .005(4) ? H92' .624(3) .913(3) .105(4) ? H93' .577(3) .912(3) -.045(4) ? H111' .652(4) .492(4) -.298(5) ? H112' .556(4) .558(4) -.192(5) ? H113' .596(3) .421(3) -.254(3) ? H121' .848(4) .381(4) -.103(5) ? H122' .788(3) .314(3) -.176(4) ? H123' .819(3) .41(3) -.250(4) ? H131' .654(4) .420(4) .018(5) ? H132' .732(3) .491(3) .108(4) ? H133' .601(3) .559(3) .062(4) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S O1 1.422(2) S O2 1.425(3) S N1 1.660(3) S C1 1.750(3) C1 C2 1.380(4) C2 C3 1.378(4) C3 C4 1.375(5) C4 C5 1.375(5) C5 C6 1.371(4) C1 C6 1.395(4) N1 C7 1.431(4) N1 C9 1.467(4) C7 O3 1.208(3) C7 N3 1.332(3) N3 C10 1.468(5) C10 C11 1.509(4) C10 C12 1.511(8) C10 C13 1.509(6) Cl C4 1.729(3) S' O1' 1.425(3) S' O2' 1.436(2) S' N1' 1.646(2) S' C1' 1.756(3) C1' C2' 1.393(4) C2' C3' 1.368(4) C3' C4' 1.397(3) C4' C5' 1.358(4) C5' C6' 1.375(4) C1' C6' 1.388(3) N1' C7' 1.436(4) N1' C9' 1.484(4) C7' O3' 1.204(3) C7' N3' 1.332(3) N3' C10' 1.474(5) C10' C11' 1.513(5) C10' C12' 1.537(4) C10' C13' 1.514(7) Cl' C4' 1.735(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053392