data_2011870 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 431 _journal_page_last 432 _publ_section_title ; 2,7-Dihydro-2,2,7,7-tetramethyl-3,6-diphenyl-1,4,5-thiadiazepine and the corresponding 1,1-dioxide - a comparison ; loop_ _publ_author_name 'Cuthbertson, Eric' 'Frampton, Christopher S.' 'MacNicol, David D.' _chemical_formula_moiety 'C20 H22 N2 O2 S' _chemical_formula_sum 'C20 H22 N2 O2 S' _chemical_formula_weight 354.46 _chemical_melting_point 470--472 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_Hall '-P 2n 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 18.9551(11) _cell_length_b 11.4905(7) _cell_length_c 8.1745(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1780.43(17) _cell_formula_units_Z 4 _cell_measurement_temperature 123.0(10) _exptl_crystal_density_diffrn 1.322 _diffrn_ambient_temperature 123.0(10) 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 .5000 .65304(3) .2500 .01915(13) Uani d S 1 . . S O1 .56050(5) .58857(8) .19229(12) .0298(2) Uani d . 1 . . O N1 .46367(5) .93214(8) .23939(12) .0188(2) Uani d . 1 . . N C1 .30821(7) .78723(12) .20616(17) .0254(3) Uani d . 1 . . C H1 .3256 .7239 .2689 .034(4) Uiso calc R 1 . . H C2 .23573(7) .80182(13) .18545(19) .0314(3) Uani d . 1 . . C H2 .2039 .7482 .2341 .042(5) Uiso calc R 1 . . H C3 .21003(7) .89407(13) .09437(19) .0326(3) Uani d . 1 . . C H3 .1606 .9040 .0810 .045(5) Uiso calc R 1 . . H C4 .25638(7) .97166(13) .02287(19) .0341(3) Uani d . 1 . . C H4 .2387 1.0348 -.0401 .049(5) Uiso calc R 1 . . H C5 .32883(7) .95779(11) .04264(18) .0276(3) Uani d . 1 . . C H5 .3605 1.0114 -.0069 .038(4) Uiso calc R 1 . . H C6 .35500(6) .86563(10) .13475(15) .0188(2) Uani d . 1 . . C C7 .43313(6) .85190(10) .15586(14) .0168(2) Uani d . 1 . . C C8 .47082(6) .74700(10) .08029(14) .0180(2) Uani d . 1 . . C C9 .42182(7) .67004(12) -.02354(16) .0257(3) Uani d . 1 . . C H9A .4036 .7153 -.1160 .033(4) Uiso calc R 1 . . H H9B .3823 .6430 .0439 .028(4) Uiso calc R 1 . . H H9C .4483 .6028 -.0646 .037(4) Uiso calc R 1 . . H C10 .53391(7) .78243(12) -.02785(15) .0250(3) Uani d . 1 . . C H10A .5200 .8467 -.0997 .052(5) Uiso calc R 1 . . H H10B .5487 .7158 -.0944 .039(5) Uiso calc R 1 . . H H10C .5732 .8073 .0418 .045(5) 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 .0217(2) .0134(2) .0224(2) .000 -.00250(16) .000 O1 .0311(5) .0222(5) .0362(5) .0099(4) -.0059(4) -.0083(4) N1 .0184(5) .0160(5) .0219(5) .0005(4) -.0025(4) .0019(4) C1 .0228(6) .0268(7) .0267(7) .0009(5) .0029(5) .0041(5) C2 .0217(6) .0341(7) .0384(8) -.0036(5) .0065(6) -.0001(6) C3 .0175(6) .0385(8) .0419(8) .0021(5) -.0034(6) -.0062(7) C4 .0255(7) .0338(7) .0432(8) .0048(5) -.0099(6) .0067(6) C5 .0220(6) .0251(6) .0358(7) -.0015(5) -.0052(5) .0075(6) C6 .0181(5) .0197(6) .0185(5) .0009(4) -.0014(4) -.0023(5) C7 .0191(5) .0158(5) .0155(5) .0008(4) .0003(4) .0033(4) C8 .0193(5) .0185(5) .0164(5) .0003(4) -.0010(4) -.0010(5) C9 .0254(6) .0268(6) .0248(6) -.0004(5) -.0048(5) -.0089(5) C10 .0239(6) .0342(7) .0169(6) -.0010(5) .0032(5) -.0015(5) 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 O1 . 1.4444(9) no S1 O1 3_655 1.4444(9) no S1 C8 . 1.8429(12) no S1 C8 3_655 1.8429(12) no N1 C7 . 1.2850(15) no N1 N1 3_655 1.3882(19) no C1 C2 . 1.3943(18) no C1 C6 . 1.3925(17) no C2 C3 . 1.384(2) no C3 C4 . 1.381(2) no C4 C5 . 1.3920(18) no C5 C6 . 1.3909(17) no C6 C7 . 1.4993(16) no C7 C8 . 1.5313(16) no C8 C9 . 1.5379(16) no C8 C10 . 1.5419(16) no C1 H1 . .9500 no C2 H2 . .9500 no C3 H3 . .9500 no C4 H4 . .9500 no C5 H5 . .9500 no C9 H9A . .9800 no C9 H9B . .9800 no C9 H9C . .9800 no C10 H10A . .9800 no C10 H10B . .9800 no C10 H10C . .9800 no