#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011362.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_2011362 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e400 _journal_page_last e400 _publ_section_title ; 3,5-Dimethyl-4-(2,4,6-trimethylphenyldiazenyl)phenol ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Lynch, Daniel E.' 'Byriel, Karl A.' _chemical_formula_sum 'C17 H20 N2 O' _chemical_formula_weight 268.35 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.369(2) _cell_length_b 7.6809(3) _cell_length_c 15.332(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.842(9) _cell_angle_gamma 90.00 _cell_volume 1425.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.250 _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 O1 .53687(12) -.0420(2) .22413(11) .0590(5) Uani d . 1 . . O H1 .552(2) -.103(4) .2731(17) .085(9) Uiso d . 1 . . H N1 .89937(13) .1363(2) .07926(9) .0397(4) Uani d . 1 . . N N2 .97766(12) .2192(2) .12515(10) .0388(4) Uani d . 1 . . N C1 .81126(15) .0945(2) .12329(11) .0365(4) Uani d . 1 . . C C2 .82765(15) .0203(3) .20881(12) .0388(5) Uani d . 1 . . C C21 .94033(16) -.0194(3) .26474(14) .0529(6) Uani d . 1 . . C H21 .9894 -.0526 .2266 .068(7) Uiso calc R 1 . . H H22 .9344 -.1130 .3050 .076(8) Uiso calc R 1 . . H H23 .9688 .0823 .2982 .072(8) Uiso calc R 1 . . H C3 .73567(16) -.0281(3) .24174(12) .0421(5) Uani d . 1 . . C H3 .7456 -.0802 .2976 .047(6) Uiso calc R 1 . . H C4 .62962(15) -.0008(3) .19358(12) .0421(5) Uani d . 1 . . C C5 .61505(16) .0692(3) .10833(12) .0432(5) Uani d . 1 . . C H5 .5439 .0881 .0758 .048(6) Uiso calc R 1 . . H C6 .70404(15) .1111(2) .07118(12) .0388(5) Uani d . 1 . . C C61 .68632(17) .1697(3) -.02481(13) .0516(6) Uani d . 1 . . C H61 .7171 .2838 -.0274 .071(7) Uiso calc R 1 . . H H62 .6086 .1727 -.0501 .069(7) Uiso calc R 1 . . H H63 .7220 .0897 -.0579 .089(9) Uiso calc R 1 . . H C7 1.06864(15) .2543(2) .08298(12) .0364(4) Uani d . 1 . . C C8 1.05930(15) .2815(2) -.00945(12) .0381(4) Uani d . 1 . . C C81 .95173(16) .2771(3) -.07651(12) .0472(5) Uani d . 1 . . C H81 .9626 .3239 -.1321 .051(6) Uiso calc R 1 . . H H82 .8977 .3455 -.0550 .062(7) Uiso calc R 1 . . H H83 .9264 .1590 -.0851 .055(6) Uiso calc R 1 . . H C9 1.15469(16) .3193(3) -.03952(13) .0427(5) Uani d . 1 . . C H9 1.1493 .3394 -.1001 .039(5) Uiso calc R 1 . . H C10 1.25801(16) .3286(3) .01646(13) .0434(5) Uani d . 1 . . C C101 1.35980(18) .3666(4) -.02048(17) .0594(6) Uani d . 1 . . C H101 1.3667 .2810 -.0646 .132(13) Uiso calc R 1 . . H H102 1.4240 .3628 .0269 .120(11) Uiso calc R 1 . . H H103 1.3534 .4802 -.0472 .141(14) Uiso calc R 1 . . H C11 1.26454(16) .3014(3) .10639(13) .0470(5) Uani d . 1 . . C H11 1.3333 .3062 .1448 .061(7) Uiso calc R 1 . . H C12 1.17204(15) .2672(3) .14124(12) .0422(5) Uani d . 1 . . C C121 1.18669(18) .2395(4) .24080(13) .0632(7) Uani d . 1 . . C H121 1.2623 .2610 .2690 .091(9) Uiso calc R 1 . . H H122 1.1676 .1217 .2522 .139(14) Uiso calc R 1 . . H H123 1.1395 .3182 .2643 .128(13) 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 O1 .0452(8) .0788(12) .0553(9) -.0085(8) .0153(7) .0175(9) N1 .0442(9) .0411(9) .0344(8) -.0028(7) .0096(7) .0006(7) N2 .0381(8) .0440(9) .0336(8) .0008(7) .0059(7) -.0012(7) C1 .0431(10) .0355(10) .0320(9) -.0008(8) .0106(8) -.0037(8) C2 .0425(11) .0385(11) .0352(10) .0005(8) .0078(8) -.0009(8) C21 .0469(12) .0667(15) .0456(12) .0059(11) .0106(10) .0167(12) C3 .0503(11) .0421(11) .0339(10) -.0018(9) .0089(8) .0046(8) C4 .0445(11) .0423(11) .0414(10) -.0072(9) .0135(9) -.0001(9) C5 .0407(11) .0448(12) .0411(11) -.0053(9) .0016(9) .0000(9) C6 .0459(11) .0356(10) .0340(9) -.0054(8) .0058(8) -.0025(8) C61 .0520(13) .0597(14) .0400(11) -.0084(11) .0023(10) .0071(10) C7 .0385(10) .0369(10) .0356(9) .0004(8) .0116(8) -.0045(8) C8 .0437(11) .0369(10) .0343(9) .0002(8) .0095(8) -.0030(8) C81 .0504(12) .0570(14) .0344(10) -.0053(10) .0093(9) .0035(9) C9 .0513(12) .0425(12) .0372(10) -.0017(9) .0157(9) -.0022(8) C10 .0447(11) .0392(11) .0492(11) .0013(9) .0167(9) -.0039(9) C101 .0500(13) .0676(17) .0675(15) -.0028(11) .0283(12) -.0030(13) C11 .0378(11) .0527(13) .0499(12) .0011(9) .0073(9) -.0043(10) C12 .0406(11) .0474(12) .0385(10) .0026(9) .0079(8) -.0010(9) C121 .0452(13) .103(2) .0387(11) -.0004(13) .0012(9) .0057(12) 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 O1 C4 . 1.362(2) ? O1 H1 . .87(3) ? N1 N2 . 1.249(2) ? N1 C1 . 1.431(2) ? N2 C7 . 1.434(2) ? C1 C2 . 1.406(2) ? C1 C6 . 1.407(3) ? C2 C3 . 1.387(3) ? C2 C21 . 1.510(3) ? C21 H21 . .9600 ? C21 H22 . .9600 ? C21 H23 . .9600 ? C3 C4 . 1.383(3) ? C3 H3 . .9300 ? C4 C5 . 1.391(3) ? C5 C6 . 1.377(3) ? C5 H5 . .9300 ? C6 C61 . 1.511(2) ? C61 H61 . .9600 ? C61 H62 . .9600 ? C61 H63 . .9600 ? C7 C12 . 1.405(3) ? C7 C8 . 1.414(2) ? C8 C9 . 1.383(3) ? C8 C81 . 1.506(3) ? C81 H81 . .9600 ? C81 H82 . .9600 ? C81 H83 . .9600 ? C9 C10 . 1.387(3) ? C9 H9 . .9300 ? C10 C11 . 1.380(3) ? C10 C101 . 1.511(3) ? C101 H101 . .9600 ? C101 H102 . .9600 ? C101 H103 . .9600 ? C11 C12 . 1.384(3) ? C11 H11 . .9300 ? C12 C121 . 1.515(3) ? C121 H121 . .9600 ? C121 H122 . .9600 ? C121 H123 . .9600 ? _cod_database_code 2011362